Molecule SMILES: OC12CC3C1C2C31CC1
Rotational constants A, B, C (GHz): 3.79215, 1.29919, 1.2563
Dipole moment mu (Debye): 1.0356
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1075.4492
Zero-point vibrational energy (Hartree): 0.15933
Internal energy at 0 K (Hartree): -385.814535
Internal energy at 298.15 K (Hartree): -385.807019
Enthalpy at 298.15 K (Hartree): -385.806074
Free energy at 298.15 K (Hartree): -385.845973
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1865.61563245
Atomization energy at 298.15 K (kcal/mol): -1877.7867970141
Atomization enthalpy at 298.15 K (kcal/mol): -1888.455077523
Atomization free energy at 298.15 K (kcal/mol): -1736.088362215