Molecule SMILES: C1CC(C1)C2(CCC2)O
Rotational constants A, B, C (GHz): 3.08249, 1.10121, 1.09411
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1285.2242
Zero-point vibrational energy (Hartree): 0.206114
Internal energy at 0 K (Hartree): -388.272368
Internal energy at 298.15 K (Hartree): -388.263292
Enthalpy at 298.15 K (Hartree): -388.262348
Free energy at 298.15 K (Hartree): -388.306124
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -2152.224720619
Atomization energy at 298.15 K (kcal/mol): -2166.971182119
Atomization enthalpy at 298.15 K (kcal/mol): -2180.012074157
Atomization free energy at 298.15 K (kcal/mol): -1997.410092702