Molecule SMILES: COC1C2CCC12C
Rotational constants A, B, C (GHz): 3.31887, 1.67979, 1.39112
Dipole moment mu (Debye): 1.0143
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1000.8202
Zero-point vibrational energy (Hartree): 0.176329
Internal energy at 0 K (Hartree): -348.969186
Internal energy at 298.15 K (Hartree): -348.960697
Enthalpy at 298.15 K (Hartree): -348.959753
Free energy at 298.15 K (Hartree): -349.001841
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1866.165957843
Atomization energy at 298.15 K (kcal/mol): -1878.614481385
Atomization enthalpy at 298.15 K (kcal/mol): -1889.877012917
Atomization free energy at 298.15 K (kcal/mol): -1733.158522694