Molecule SMILES: CC1C2C(C1=O)C2(C)C
Rotational constants A, B, C (GHz): 2.75055, 1.24274, 1.10417
Dipole moment mu (Debye): 3.3034
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1237.0394
Zero-point vibrational energy (Hartree): 0.180616
Internal energy at 0 K (Hartree): -387.09452
Internal energy at 298.15 K (Hartree): -387.085066
Enthalpy at 298.15 K (Hartree): -387.084121
Free energy at 298.15 K (Hartree): -387.128147
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -2040.966119901
Atomization energy at 298.15 K (kcal/mol): -2053.6982775111
Atomization enthalpy at 298.15 K (kcal/mol): -2065.55255003
Atomization free energy at 298.15 K (kcal/mol): -1899.4415050951