Molecule SMILES: COC1C2C(C)C2C1C
Rotational constants A, B, C (GHz): 2.18733, 1.38522, 1.25332
Dipole moment mu (Debye): 1.1012
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1208.1857
Zero-point vibrational energy (Hartree): 0.204951
Internal energy at 0 K (Hartree): -388.252368
Internal energy at 298.15 K (Hartree): -388.242569
Enthalpy at 298.15 K (Hartree): -388.241625
Free energy at 298.15 K (Hartree): -388.286591
Heat capacity at 298.15 K (cal/mol K): 36.874
Atomization energy at 0 K (kcal/mol): -2139.674540619
Atomization energy at 298.15 K (kcal/mol): -2153.9673131121
Atomization enthalpy at 298.15 K (kcal/mol): -2167.00820515
Atomization free energy at 298.15 K (kcal/mol): -1985.152959405