Molecule SMILES: CC1C=C(NC1=O)C=O
Rotational constants A, B, C (GHz): 3.33671, 1.14648, 0.89581
Dipole moment mu (Debye): 3.5729
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1254.2802
Zero-point vibrational energy (Hartree): 0.123831
Internal energy at 0 K (Hartree): -437.950987
Internal energy at 298.15 K (Hartree): -437.942566
Enthalpy at 298.15 K (Hartree): -437.941622
Free energy at 298.15 K (Hartree): -437.984347
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1666.303086325
Atomization energy at 298.15 K (kcal/mol): -1675.2394419941
Atomization enthalpy at 298.15 K (kcal/mol): -1684.129361997
Atomization free energy at 298.15 K (kcal/mol): -1557.474200455