Molecule SMILES: CC1C2CCC12O
Rotational constants A, B, C (GHz): 3.44373, 2.80183, 2.08965
Dipole moment mu (Debye): 1.252
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 709.7403
Zero-point vibrational energy (Hartree): 0.148127
Internal energy at 0 K (Hartree): -309.687405
Internal energy at 298.15 K (Hartree): -309.680274
Enthalpy at 298.15 K (Hartree): -309.67933
Free energy at 298.15 K (Hartree): -309.717929
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1593.5365151761
Atomization energy at 298.15 K (kcal/mol): -1604.170910199
Atomization enthalpy at 298.15 K (kcal/mol): -1613.655081225
Atomization free energy at 298.15 K (kcal/mol): -1481.6899385251