Molecule SMILES: CC1CC1(O)C1CCC1
Rotational constants A, B, C (GHz): 3.34462, 1.03398, 0.92116
Dipole moment mu (Debye): 1.2702
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1395.0178
Zero-point vibrational energy (Hartree): 0.204931
Internal energy at 0 K (Hartree): -388.26798
Internal energy at 298.15 K (Hartree): -388.258287
Enthalpy at 298.15 K (Hartree): -388.257342
Free energy at 298.15 K (Hartree): -388.302424
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2149.4712111271
Atomization energy at 298.15 K (kcal/mol): -2163.8304995741
Atomization enthalpy at 298.15 K (kcal/mol): -2176.870764103
Atomization free energy at 298.15 K (kcal/mol): -1995.088309402