Molecule SMILES: CC(=O)C1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.64773, 1.351, 1.08782
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1183.0073
Zero-point vibrational energy (Hartree): 0.156791
Internal energy at 0 K (Hartree): -423.011912
Internal energy at 298.15 K (Hartree): -423.002637
Enthalpy at 298.15 K (Hartree): -423.001692
Free energy at 298.15 K (Hartree): -423.046517
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1852.7956235801
Atomization energy at 298.15 K (kcal/mol): -1863.8623723041
Atomization enthalpy at 298.15 K (kcal/mol): -1874.530652813
Atomization free energy at 298.15 K (kcal/mol): -1724.9996506761