Molecule SMILES: CC1(C)C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.28502, 1.61373, 1.31247
Dipole moment mu (Debye): 2.7554
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1102.1284
Zero-point vibrational energy (Hartree): 0.181571
Internal energy at 0 K (Hartree): -387.092067
Internal energy at 298.15 K (Hartree): -387.082971
Enthalpy at 298.15 K (Hartree): -387.082027
Free energy at 298.15 K (Hartree): -387.125911
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -2039.4268403241
Atomization energy at 298.15 K (kcal/mol): -2052.3836461561
Atomization enthalpy at 298.15 K (kcal/mol): -2064.238546184
Atomization free energy at 298.15 K (kcal/mol): -1898.038394971