Molecule SMILES: CC1CCCC(=O)C1O
Rotational constants A, B, C (GHz): 2.21099, 1.49828, 1.13774
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1176.3891
Zero-point vibrational energy (Hartree): 0.183043
Internal energy at 0 K (Hartree): -424.26653
Internal energy at 298.15 K (Hartree): -424.257401
Enthalpy at 298.15 K (Hartree): -424.256457
Free energy at 298.15 K (Hartree): -424.300133
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -2012.2280902281
Atomization energy at 298.15 K (kcal/mol): -2025.1635607541
Atomization enthalpy at 298.15 K (kcal/mol): -2037.0184607821
Atomization free energy at 298.15 K (kcal/mol): -1870.4323915341