Molecule SMILES: CC12C3CC(C13)C2C=O
Rotational constants A, B, C (GHz): 2.58027, 1.65202, 1.24675
Dipole moment mu (Debye): 2.8356
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1057.4941
Zero-point vibrational energy (Hartree): 0.158739
Internal energy at 0 K (Hartree): -385.850507
Internal energy at 298.15 K (Hartree): -385.842462
Enthalpy at 298.15 K (Hartree): -385.841518
Free energy at 298.15 K (Hartree): -385.88311
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1888.1883861981
Atomization energy at 298.15 K (kcal/mol): -1900.0275985011
Atomization enthalpy at 298.15 K (kcal/mol): -1910.696506519
Atomization free energy at 298.15 K (kcal/mol): -1759.3921639481