Molecule SMILES: CC1CC1C1CC1O
Rotational constants A, B, C (GHz): 4.00692, 1.26383, 1.07212
Dipole moment mu (Debye): 1.3887
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1159.1488
Zero-point vibrational energy (Hartree): 0.176177
Internal energy at 0 K (Hartree): -348.97183
Internal energy at 298.15 K (Hartree): -348.963081
Enthalpy at 298.15 K (Hartree): -348.962137
Free energy at 298.15 K (Hartree): -349.005464
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1867.8250916391
Atomization energy at 298.15 K (kcal/mol): -1880.1104628411
Atomization enthalpy at 298.15 K (kcal/mol): -1891.372994373
Atomization free energy at 298.15 K (kcal/mol): -1735.4319878011