Molecule SMILES: COC1CCC(C)=C1C
Rotational constants A, B, C (GHz): 2.70702, 1.19655, 0.87639
Dipole moment mu (Debye): 1.0852
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1407.8924
Zero-point vibrational energy (Hartree): 0.204256
Internal energy at 0 K (Hartree): -388.309635
Internal energy at 298.15 K (Hartree): -388.299241
Enthalpy at 298.15 K (Hartree): -388.298297
Free energy at 298.15 K (Hartree): -388.34516
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -2175.6100985221
Atomization energy at 298.15 K (kcal/mol): -2189.52950316
Atomization enthalpy at 298.15 K (kcal/mol): -2202.570395198
Atomization free energy at 298.15 K (kcal/mol): -2021.905534026