Molecule SMILES: CC1C2C(=O)CCC12C
Rotational constants A, B, C (GHz): 2.22353, 1.4558, 1.28753
Dipole moment mu (Debye): 3.3506
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1144.0365
Zero-point vibrational energy (Hartree): 0.182415
Internal energy at 0 K (Hartree): -387.123816
Internal energy at 298.15 K (Hartree): -387.114832
Enthalpy at 298.15 K (Hartree): -387.113888
Free energy at 298.15 K (Hartree): -387.157162
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -2059.349623565
Atomization energy at 298.15 K (kcal/mol): -2072.376710405
Atomization enthalpy at 298.15 K (kcal/mol): -2084.231610433
Atomization free energy at 298.15 K (kcal/mol): -1917.6486787301