Molecule SMILES: COC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.41179, 1.68444, 1.41013
Dipole moment mu (Debye): 0.84
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0991
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 989.6966
Zero-point vibrational energy (Hartree): 0.176707
Internal energy at 0 K (Hartree): -348.952387
Internal energy at 298.15 K (Hartree): -348.944243
Enthalpy at 298.15 K (Hartree): -348.943298
Free energy at 298.15 K (Hartree): -348.984766
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1855.624434152
Atomization energy at 298.15 K (kcal/mol): -1868.289448299
Atomization enthalpy at 298.15 K (kcal/mol): -1879.551352322
Atomization free energy at 298.15 K (kcal/mol): -1722.443806519