Molecule SMILES: COC1C2CC(C2)C1C
Rotational constants A, B, C (GHz): 2.66476, 1.44625, 1.17022
Dipole moment mu (Debye): 0.9319
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1178.4329
Zero-point vibrational energy (Hartree): 0.207144
Internal energy at 0 K (Hartree): -388.273643
Internal energy at 298.15 K (Hartree): -388.264889
Enthalpy at 298.15 K (Hartree): -388.263944
Free energy at 298.15 K (Hartree): -388.306816
Heat capacity at 298.15 K (cal/mol K): 34.276
Atomization energy at 0 K (kcal/mol): -2153.024794594
Atomization energy at 298.15 K (kcal/mol): -2167.973313992
Atomization enthalpy at 298.15 K (kcal/mol): -2181.013578521
Atomization free energy at 298.15 K (kcal/mol): -1997.8443289301