Molecule SMILES: COC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.32721, 1.53329, 1.47517
Dipole moment mu (Debye): 1.0063
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 965.0309
Zero-point vibrational energy (Hartree): 0.179137
Internal energy at 0 K (Hartree): -348.984257
Internal energy at 298.15 K (Hartree): -348.976936
Enthalpy at 298.15 K (Hartree): -348.975992
Free energy at 298.15 K (Hartree): -349.015697
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1875.6231459821
Atomization energy at 298.15 K (kcal/mol): -1888.804600036
Atomization enthalpy at 298.15 K (kcal/mol): -1900.067131568
Atomization free energy at 298.15 K (kcal/mol): -1741.853287398