Molecule SMILES: OC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.54151, 2.20542, 2.12965
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 751.6145
Zero-point vibrational energy (Hartree): 0.157535
Internal energy at 0 K (Hartree): -347.81437
Internal energy at 298.15 K (Hartree): -347.808245
Enthalpy at 298.15 K (Hartree): -347.8073
Free energy at 298.15 K (Hartree): -347.844151
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1769.360144413
Atomization energy at 298.15 K (kcal/mol): -1781.5149937431
Atomization enthalpy at 298.15 K (kcal/mol): -1791.590905756
Atomization free energy at 298.15 K (kcal/mol): -1647.9202101701