Molecule SMILES: C1COCC(=C1)NC=O
Rotational constants A, B, C (GHz): 3.69176, 1.08821, 0.86899
Dipole moment mu (Debye): 3.9849
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1301.5717
Zero-point vibrational energy (Hartree): 0.149246
Internal energy at 0 K (Hartree): -439.116694
Internal energy at 298.15 K (Hartree): -439.108459
Enthalpy at 298.15 K (Hartree): -439.107515
Free energy at 298.15 K (Hartree): -439.150098
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1769.943100274
Atomization energy at 298.15 K (kcal/mol): -1780.7732781051
Atomization enthalpy at 298.15 K (kcal/mol): -1790.849190118
Atomization free energy at 298.15 K (kcal/mol): -1647.770863028