Molecule SMILES: COC1C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.39294, 1.54646, 1.16395
Dipole moment mu (Debye): 1.1271
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1164.893
Zero-point vibrational energy (Hartree): 0.181202
Internal energy at 0 K (Hartree): -387.004923
Internal energy at 298.15 K (Hartree): -386.995973
Enthalpy at 298.15 K (Hartree): -386.995029
Free energy at 298.15 K (Hartree): -387.038309
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1984.7431960281
Atomization energy at 298.15 K (kcal/mol): -1997.791618174
Atomization enthalpy at 298.15 K (kcal/mol): -2009.646518202
Atomization free energy at 298.15 K (kcal/mol): -1843.0673515531