Molecule SMILES: CC1(C)CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.30658, 1.19003, 1.11151
Dipole moment mu (Debye): 3.0158
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1200.2435
Zero-point vibrational energy (Hartree): 0.181225
Internal energy at 0 K (Hartree): -387.093093
Internal energy at 298.15 K (Hartree): -387.084242
Enthalpy at 298.15 K (Hartree): -387.083298
Free energy at 298.15 K (Hartree): -387.126719
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -2040.0706645581
Atomization energy at 298.15 K (kcal/mol): -2053.1812100951
Atomization enthalpy at 298.15 K (kcal/mol): -2065.036110123
Atomization free energy at 298.15 K (kcal/mol): -1898.5454222431