Molecule SMILES: CC1OC2CC3CC1C23
Rotational constants A, B, C (GHz): 2.92366, 1.70132, 1.41376
Dipole moment mu (Debye): 1.4577
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1013.3516
Zero-point vibrational energy (Hartree): 0.184769
Internal energy at 0 K (Hartree): -387.077994
Internal energy at 298.15 K (Hartree): -387.070582
Enthalpy at 298.15 K (Hartree): -387.069638
Free energy at 298.15 K (Hartree): -387.109645
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -2030.595906167
Atomization energy at 298.15 K (kcal/mol): -2044.609437155
Atomization enthalpy at 298.15 K (kcal/mol): -2056.464337183
Atomization free energy at 298.15 K (kcal/mol): -1887.831333577