Molecule SMILES: CC1CC(C)C(O1)C=O
Rotational constants A, B, C (GHz): 2.6606, 1.18243, 0.87807
Dipole moment mu (Debye): 3.1904
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1360.3509
Zero-point vibrational energy (Hartree): 0.180821
Internal energy at 0 K (Hartree): -424.255033
Internal energy at 298.15 K (Hartree): -424.245366
Enthalpy at 298.15 K (Hartree): -424.244422
Free energy at 298.15 K (Hartree): -424.290095
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -2005.0136192551
Atomization energy at 298.15 K (kcal/mol): -2017.6114899391
Atomization enthalpy at 298.15 K (kcal/mol): -2029.466389967
Atomization free energy at 298.15 K (kcal/mol): -1864.1334561921