Molecule SMILES: C1CN1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.68381, 1.37681, 1.11851
Dipole moment mu (Debye): 1.8988
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1049.6602
Zero-point vibrational energy (Hartree): 0.116638
Internal energy at 0 K (Hartree): -399.772519
Internal energy at 298.15 K (Hartree): -399.764311
Enthalpy at 298.15 K (Hartree): -399.763367
Free energy at 298.15 K (Hartree): -399.806669
Heat capacity at 298.15 K (cal/mol K): 27.948
Atomization energy at 0 K (kcal/mol): -1458.160861061
Atomization energy at 298.15 K (kcal/mol): -1466.341695894
Atomization enthalpy at 298.15 K (kcal/mol): -1474.639247401
Atomization free energy at 298.15 K (kcal/mol): -1358.954825706