Molecule SMILES: CC1C2CC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.62059, 1.48737, 1.1854
Dipole moment mu (Debye): 3.2851
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1133.309
Zero-point vibrational energy (Hartree): 0.182712
Internal energy at 0 K (Hartree): -387.11168
Internal energy at 298.15 K (Hartree): -387.103188
Enthalpy at 298.15 K (Hartree): -387.102244
Free energy at 298.15 K (Hartree): -387.144162
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -2051.734174341
Atomization energy at 298.15 K (kcal/mol): -2065.0699956091
Atomization enthalpy at 298.15 K (kcal/mol): -2076.924895637
Atomization free energy at 298.15 K (kcal/mol): -1909.4910617301