Molecule SMILES: COC1C2CC1C2(C)C
Rotational constants A, B, C (GHz): 3.41771, 1.123, 0.98333
Dipole moment mu (Debye): 1.097
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1328.6333
Zero-point vibrational energy (Hartree): 0.20481
Internal energy at 0 K (Hartree): -388.226966
Internal energy at 298.15 K (Hartree): -388.217411
Enthalpy at 298.15 K (Hartree): -388.216467
Free energy at 298.15 K (Hartree): -388.261073
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -2123.7345570011
Atomization energy at 298.15 K (kcal/mol): -2138.1804416901
Atomization enthalpy at 298.15 K (kcal/mol): -2151.221333728
Atomization free energy at 298.15 K (kcal/mol): -1969.1401847431