Molecule SMILES: COC1CC2CCC=C12
Rotational constants A, B, C (GHz): 3.95615, 1.06492, 0.91159
Dipole moment mu (Debye): 1.1563
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1348.7183
Zero-point vibrational energy (Hartree): 0.183238
Internal energy at 0 K (Hartree): -387.064397
Internal energy at 298.15 K (Hartree): -387.055857
Enthalpy at 298.15 K (Hartree): -387.054913
Free energy at 298.15 K (Hartree): -387.097812
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -2022.063666294
Atomization energy at 298.15 K (kcal/mol): -2035.36936713
Atomization enthalpy at 298.15 K (kcal/mol): -2047.224267158
Atomization free energy at 298.15 K (kcal/mol): -1880.40601958