Molecule SMILES: OC12CC1C1CC(C1)C2
Rotational constants A, B, C (GHz): 2.91968, 1.5974, 1.42483
Dipole moment mu (Debye): 1.2204
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1014.7323
Zero-point vibrational energy (Hartree): 0.185207
Internal energy at 0 K (Hartree): -387.072129
Internal energy at 298.15 K (Hartree): -387.064793
Enthalpy at 298.15 K (Hartree): -387.063849
Free energy at 298.15 K (Hartree): -387.103211
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -2026.9155658821
Atomization energy at 298.15 K (kcal/mol): -2040.976787554
Atomization enthalpy at 298.15 K (kcal/mol): -2052.831687582
Atomization free energy at 298.15 K (kcal/mol): -1883.7939406711