Molecule SMILES: CCC1CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.84219, 1.19102, 0.9491
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1301.0827
Zero-point vibrational energy (Hartree): 0.182142
Internal energy at 0 K (Hartree): -424.262494
Internal energy at 298.15 K (Hartree): -424.253025
Enthalpy at 298.15 K (Hartree): -424.252081
Free energy at 298.15 K (Hartree): -424.297437
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -2009.6954639041
Atomization energy at 298.15 K (kcal/mol): -2022.4175813701
Atomization enthalpy at 298.15 K (kcal/mol): -2034.272481398
Atomization free energy at 298.15 K (kcal/mol): -1868.7406272701