Molecule SMILES: CC1CC2(C)CC1C2=O
Rotational constants A, B, C (GHz): 2.42343, 1.5363, 1.32947
Dipole moment mu (Debye): 2.8537
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1105.11
Zero-point vibrational energy (Hartree): 0.1827
Internal energy at 0 K (Hartree): -387.111539
Internal energy at 298.15 K (Hartree): -387.102832
Enthalpy at 298.15 K (Hartree): -387.101888
Free energy at 298.15 K (Hartree): -387.144425
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -2051.6456955721
Atomization energy at 298.15 K (kcal/mol): -2064.8466024051
Atomization enthalpy at 298.15 K (kcal/mol): -2076.701502433
Atomization free energy at 298.15 K (kcal/mol): -1909.6560965971