Molecule SMILES: CC1CC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 2.7197, 1.3309, 1.09017
Dipole moment mu (Debye): 2.6634
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1198.8954
Zero-point vibrational energy (Hartree): 0.18258
Internal energy at 0 K (Hartree): -387.117999
Internal energy at 298.15 K (Hartree): -387.109281
Enthalpy at 298.15 K (Hartree): -387.108337
Free energy at 298.15 K (Hartree): -387.151518
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -2055.6994037121
Atomization energy at 298.15 K (kcal/mol): -2068.8934079461
Atomization enthalpy at 298.15 K (kcal/mol): -2080.748307974
Atomization free energy at 298.15 K (kcal/mol): -1914.1070179341