Molecule SMILES: COC1(C)CC1C(C)C
Rotational constants A, B, C (GHz): 2.45561, 1.02237, 0.96776
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1468.1664
Zero-point vibrational energy (Hartree): 0.225701
Internal energy at 0 K (Hartree): -389.481537
Internal energy at 298.15 K (Hartree): -389.47028
Enthalpy at 298.15 K (Hartree): -389.469336
Free energy at 298.15 K (Hartree): -389.517583
Heat capacity at 298.15 K (cal/mol K): 41.621
Atomization energy at 0 K (kcal/mol): -2283.1375307261
Atomization energy at 298.15 K (kcal/mol): -2298.2925005851
Atomization enthalpy at 298.15 K (kcal/mol): -2312.519384633
Atomization free energy at 298.15 K (kcal/mol): -2116.388936647