Molecule SMILES: CC12CC1CC2C1CO1
Rotational constants A, B, C (GHz): 3.01429, 1.24365, 1.14055
Dipole moment mu (Debye): 1.8013
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1193.5524
Zero-point vibrational energy (Hartree): 0.182384
Internal energy at 0 K (Hartree): -387.041951
Internal energy at 298.15 K (Hartree): -387.033362
Enthalpy at 298.15 K (Hartree): -387.032418
Free energy at 298.15 K (Hartree): -387.075122
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -2007.97859928
Atomization energy at 298.15 K (kcal/mol): -2021.2535521751
Atomization enthalpy at 298.15 K (kcal/mol): -2033.108452203
Atomization free energy at 298.15 K (kcal/mol): -1866.1678403701