Molecule SMILES: NC1C([NH3+])C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.03249, 1.07876, 0.92577
Dipole moment mu (Debye): 7.6459
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1289.1814
Zero-point vibrational energy (Hartree): 0.161033
Internal energy at 0 K (Hartree): -456.355853
Internal energy at 298.15 K (Hartree): -456.346939
Enthalpy at 298.15 K (Hartree): -456.345995
Free energy at 298.15 K (Hartree): -456.38946
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1771.0707339471
Atomization energy at 298.15 K (kcal/mol): -1782.3627584021
Atomization enthalpy at 298.15 K (kcal/mol): -1793.0316664201
Atomization free energy at 298.15 K (kcal/mol): -1642.0322932231