Molecule SMILES: CCC1CC(O)C1C
Rotational constants A, B, C (GHz): 3.67982, 1.27379, 1.07129
Dipole moment mu (Debye): 1.2657
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1194.4219
Zero-point vibrational energy (Hartree): 0.199357
Internal energy at 0 K (Hartree): -350.200902
Internal energy at 298.15 K (Hartree): -350.191485
Enthalpy at 298.15 K (Hartree): -350.19054
Free energy at 298.15 K (Hartree): -350.234673
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -2011.227213373
Atomization energy at 298.15 K (kcal/mol): -2024.8705140511
Atomization enthalpy at 298.15 K (kcal/mol): -2037.318410084
Atomization free energy at 298.15 K (kcal/mol): -1865.549116496