Molecule SMILES: NCC1[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.49761, 1.22761, 1.02478
Dipole moment mu (Debye): 5.2243
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1230.7839
Zero-point vibrational energy (Hartree): 0.161442
Internal energy at 0 K (Hartree): -456.346291
Internal energy at 298.15 K (Hartree): -456.337519
Enthalpy at 298.15 K (Hartree): -456.336574
Free energy at 298.15 K (Hartree): -456.38006
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1765.0704928891
Atomization energy at 298.15 K (kcal/mol): -1776.4516236221
Atomization enthalpy at 298.15 K (kcal/mol): -1787.119904131
Atomization free energy at 298.15 K (kcal/mol): -1636.1337086231