Molecule SMILES: OC12CC3CC(C1)C3C2
Rotational constants A, B, C (GHz): 3.03578, 1.6413, 1.59456
Dipole moment mu (Debye): 1.255
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 961.8179
Zero-point vibrational energy (Hartree): 0.186287
Internal energy at 0 K (Hartree): -387.105539
Internal energy at 298.15 K (Hartree): -387.09865
Enthalpy at 298.15 K (Hartree): -387.097706
Free energy at 298.15 K (Hartree): -387.13612
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -2047.8806415721
Atomization energy at 298.15 K (kcal/mol): -2062.222359767
Atomization enthalpy at 298.15 K (kcal/mol): -2074.077259795
Atomization free energy at 298.15 K (kcal/mol): -1904.4446343521