Molecule SMILES: OC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.6797, 2.11263, 2.08899
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 763.5809
Zero-point vibrational energy (Hartree): 0.157027
Internal energy at 0 K (Hartree): -347.813601
Internal energy at 298.15 K (Hartree): -347.807465
Enthalpy at 298.15 K (Hartree): -347.806521
Free energy at 298.15 K (Hartree): -347.843266
Heat capacity at 298.15 K (cal/mol K): 26.336
Atomization energy at 0 K (kcal/mol): -1768.877589992
Atomization energy at 298.15 K (kcal/mol): -1781.025536723
Atomization enthalpy at 298.15 K (kcal/mol): -1791.1020762449
Atomization free energy at 298.15 K (kcal/mol): -1647.364864705