Molecule SMILES: C1CC1C1CC2CC2O1
Rotational constants A, B, C (GHz): 3.8435, 1.09907, 1.0144
Dipole moment mu (Debye): 1.3094
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1265.6956
Zero-point vibrational energy (Hartree): 0.183787
Internal energy at 0 K (Hartree): -387.063734
Internal energy at 298.15 K (Hartree): -387.055561
Enthalpy at 298.15 K (Hartree): -387.054617
Free energy at 298.15 K (Hartree): -387.097611
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -2021.6476278271
Atomization energy at 298.15 K (kcal/mol): -2035.1836244661
Atomization enthalpy at 298.15 K (kcal/mol): -2047.038524494
Atomization free energy at 298.15 K (kcal/mol): -1880.279890271