Molecule SMILES: CC(=O)N1CC(O)C=C1
Rotational constants A, B, C (GHz): 3.57251, 1.0817, 0.89822
Dipole moment mu (Debye): 3.4097
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1294.8472
Zero-point vibrational energy (Hartree): 0.147317
Internal energy at 0 K (Hartree): -439.126558
Internal energy at 298.15 K (Hartree): -439.117571
Enthalpy at 298.15 K (Hartree): -439.116627
Free energy at 298.15 K (Hartree): -439.160737
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1776.13284905
Atomization energy at 298.15 K (kcal/mol): -1786.491140113
Atomization enthalpy at 298.15 K (kcal/mol): -1796.567052126
Atomization free energy at 298.15 K (kcal/mol): -1654.446931279