Molecule SMILES: CC1CCC1C1CC1O
Rotational constants A, B, C (GHz): 2.90774, 1.06515, 0.8729
Dipole moment mu (Debye): 1.2461
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1413.7302
Zero-point vibrational energy (Hartree): 0.205539
Internal energy at 0 K (Hartree): -388.263115
Internal energy at 298.15 K (Hartree): -388.253581
Enthalpy at 298.15 K (Hartree): -388.252636
Free energy at 298.15 K (Hartree): -388.297772
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -2146.4183798421
Atomization energy at 298.15 K (kcal/mol): -2160.8774422201
Atomization enthalpy at 298.15 K (kcal/mol): -2173.917706749
Atomization free energy at 298.15 K (kcal/mol): -1992.1691375341