Molecule SMILES: CC1CCC=C1CC=O
Rotational constants A, B, C (GHz): 2.90994, 1.10526, 0.8802
Dipole moment mu (Debye): 2.5908
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1360.8578
Zero-point vibrational energy (Hartree): 0.181741
Internal energy at 0 K (Hartree): -387.122367
Internal energy at 298.15 K (Hartree): -387.112941
Enthalpy at 298.15 K (Hartree): -387.111997
Free energy at 298.15 K (Hartree): -387.157535
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -2058.4403630241
Atomization energy at 298.15 K (kcal/mol): -2071.1900908861
Atomization enthalpy at 298.15 K (kcal/mol): -2083.044990914
Atomization free energy at 298.15 K (kcal/mol): -1917.8827395871