Molecule SMILES: CC([NH3+])(CO)CC([O-])=O
Rotational constants A, B, C (GHz): 2.56843, 1.04225, 0.98967
Dipole moment mu (Debye): 5.4705
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1308.9662
Zero-point vibrational energy (Hartree): 0.169854
Internal energy at 0 K (Hartree): -477.460305
Internal energy at 298.15 K (Hartree): -477.450375
Enthalpy at 298.15 K (Hartree): -477.449431
Free energy at 298.15 K (Hartree): -477.494913
Heat capacity at 298.15 K (cal/mol K): 37.068
Atomization energy at 0 K (kcal/mol): -1848.5436225961
Atomization energy at 298.15 K (kcal/mol): -1860.0866506511
Atomization enthalpy at 298.15 K (kcal/mol): -1871.3485546741
Atomization free energy at 298.15 K (kcal/mol): -1713.4999207421