Molecule SMILES: CCC12CC1CC2O
Rotational constants A, B, C (GHz): 2.95497, 1.81306, 1.4035
Dipole moment mu (Debye): 1.3333
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 982.7233
Zero-point vibrational energy (Hartree): 0.176722
Internal energy at 0 K (Hartree): -348.980112
Internal energy at 298.15 K (Hartree): -348.971679
Enthalpy at 298.15 K (Hartree): -348.970735
Free energy at 298.15 K (Hartree): -349.012798
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1873.0221211771
Atomization energy at 298.15 K (kcal/mol): -1885.5057852231
Atomization enthalpy at 298.15 K (kcal/mol): -1896.768316755
Atomization free energy at 298.15 K (kcal/mol): -1740.034138807