Molecule SMILES: CC1CCC(=O)CC1O
Rotational constants A, B, C (GHz): 2.64533, 1.35592, 1.0841
Dipole moment mu (Debye): 2.6461
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1189.5643
Zero-point vibrational energy (Hartree): 0.182496
Internal energy at 0 K (Hartree): -424.268601
Internal energy at 298.15 K (Hartree): -424.259267
Enthalpy at 298.15 K (Hartree): -424.258323
Free energy at 298.15 K (Hartree): -424.302796
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -2013.5276613671
Atomization energy at 298.15 K (kcal/mol): -2026.3344925481
Atomization enthalpy at 298.15 K (kcal/mol): -2038.1893925761
Atomization free energy at 298.15 K (kcal/mol): -1872.1034480011