Molecule SMILES: CC1C=CCN1C=O
Rotational constants A, B, C (GHz): 3.28675, 1.84558, 1.27756
Dipole moment mu (Debye): 4.0551
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 952.2258
Zero-point vibrational energy (Hartree): 0.142844
Internal energy at 0 K (Hartree): -363.901392
Internal energy at 298.15 K (Hartree): -363.89371
Enthalpy at 298.15 K (Hartree): -363.892766
Free energy at 298.15 K (Hartree): -363.933608
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1675.363061267
Atomization energy at 298.15 K (kcal/mol): -1685.6516988311
Atomization enthalpy at 298.15 K (kcal/mol): -1695.135242348
Atomization free energy at 298.15 K (kcal/mol): -1561.8284854061