Molecule SMILES: CC1OC1C12CC1CC2
Rotational constants A, B, C (GHz): 3.4865, 1.1061, 1.07414
Dipole moment mu (Debye): 1.6111
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1250.87
Zero-point vibrational energy (Hartree): 0.182259
Internal energy at 0 K (Hartree): -387.045801
Internal energy at 298.15 K (Hartree): -387.037134
Enthalpy at 298.15 K (Hartree): -387.03619
Free energy at 298.15 K (Hartree): -387.079301
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -2010.39450893
Atomization energy at 298.15 K (kcal/mol): -2023.620516123
Atomization enthalpy at 298.15 K (kcal/mol): -2035.475416151
Atomization free energy at 298.15 K (kcal/mol): -1868.790200481