Molecule SMILES: O=CC1CCC1C=O
Rotational constants A, B, C (GHz): 2.6516, 2.15264, 1.39828
Dipole moment mu (Debye): 4.6459
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 896.5859
Zero-point vibrational energy (Hartree): 0.128869
Internal energy at 0 K (Hartree): -383.745248
Internal energy at 298.15 K (Hartree): -383.737371
Enthalpy at 298.15 K (Hartree): -383.736427
Free energy at 298.15 K (Hartree): -383.778286
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1589.6522344661
Atomization energy at 298.15 K (kcal/mol): -1598.9299550311
Atomization enthalpy at 298.15 K (kcal/mol): -1607.820502543
Atomization free energy at 298.15 K (kcal/mol): -1483.3710351361