Molecule SMILES: CC1CCC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.27302, 1.38376, 1.06402
Dipole moment mu (Debye): 1.6701
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1226.8272
Zero-point vibrational energy (Hartree): 0.18302
Internal energy at 0 K (Hartree): -424.267032
Internal energy at 298.15 K (Hartree): -424.257952
Enthalpy at 298.15 K (Hartree): -424.257008
Free energy at 298.15 K (Hartree): -424.300685
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -2012.543099746
Atomization energy at 298.15 K (kcal/mol): -2025.5093182131
Atomization enthalpy at 298.15 K (kcal/mol): -2037.364218241
Atomization free energy at 298.15 K (kcal/mol): -1870.778776502