Molecule SMILES: ON=C1CC=CC1C=O
Rotational constants A, B, C (GHz): 2.52594, 1.34645, 0.95241
Dipole moment mu (Debye): 2.3418
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1194.1233
Zero-point vibrational energy (Hartree): 0.122775
Internal energy at 0 K (Hartree): -437.862819
Internal energy at 298.15 K (Hartree): -437.854391
Enthalpy at 298.15 K (Hartree): -437.853447
Free energy at 298.15 K (Hartree): -437.896595
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1610.976872813
Atomization energy at 298.15 K (kcal/mol): -1619.9088359191
Atomization enthalpy at 298.15 K (kcal/mol): -1628.798755922
Atomization free energy at 298.15 K (kcal/mol): -1502.409030687