Molecule SMILES: CC([NH3+])C(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.90299, 1.6554, 1.11234
Dipole moment mu (Debye): 6.2585
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1074.632
Zero-point vibrational energy (Hartree): 0.165218
Internal energy at 0 K (Hartree): -402.245192
Internal energy at 298.15 K (Hartree): -402.236305
Enthalpy at 298.15 K (Hartree): -402.235361
Free energy at 298.15 K (Hartree): -402.27857
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -1754.08218279
Atomization energy at 298.15 K (kcal/mol): -1765.3911499881
Atomization enthalpy at 298.15 K (kcal/mol): -1776.0606855151
Atomization free energy at 298.15 K (kcal/mol): -1627.6497869431