Molecule SMILES: COC1CCCC=C1C
Rotational constants A, B, C (GHz): 2.30816, 1.38039, 0.91725
Dipole moment mu (Debye): 1.139
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1350.3226
Zero-point vibrational energy (Hartree): 0.205981
Internal energy at 0 K (Hartree): -388.307439
Internal energy at 298.15 K (Hartree): -388.297807
Enthalpy at 298.15 K (Hartree): -388.296863
Free energy at 298.15 K (Hartree): -388.34196
Heat capacity at 298.15 K (cal/mol K): 36.217
Atomization energy at 0 K (kcal/mol): -2174.232088758
Atomization energy at 298.15 K (kcal/mol): -2188.629655254
Atomization enthalpy at 298.15 K (kcal/mol): -2201.670547292
Atomization free energy at 298.15 K (kcal/mol): -2019.897505226