Molecule SMILES: CCCC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.27484, 0.8958, 0.81461
Dipole moment mu (Debye): 1.17
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1545.9878
Zero-point vibrational energy (Hartree): 0.205616
Internal energy at 0 K (Hartree): -388.248158
Internal energy at 298.15 K (Hartree): -388.238765
Enthalpy at 298.15 K (Hartree): -388.237821
Free energy at 298.15 K (Hartree): -388.282647
Heat capacity at 298.15 K (cal/mol K): 36.207
Atomization energy at 0 K (kcal/mol): -2137.0327277291
Atomization energy at 298.15 K (kcal/mol): -2151.5802688761
Atomization enthalpy at 298.15 K (kcal/mol): -2164.621160914
Atomization free energy at 298.15 K (kcal/mol): -1982.6780639091