Molecule SMILES: COC1C2CC1C2C
Rotational constants A, B, C (GHz): 3.82014, 1.51024, 1.29592
Dipole moment mu (Debye): 1.1196
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1038.3113
Zero-point vibrational energy (Hartree): 0.177203
Internal energy at 0 K (Hartree): -348.943281
Internal energy at 298.15 K (Hartree): -348.935256
Enthalpy at 298.15 K (Hartree): -348.934312
Free energy at 298.15 K (Hartree): -348.975596
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1849.9103371981
Atomization energy at 298.15 K (kcal/mol): -1862.650024916
Atomization enthalpy at 298.15 K (kcal/mol): -1873.912556448
Atomization free energy at 298.15 K (kcal/mol): -1716.689548989