Molecule SMILES: CC1C(CO)C1C1CO1
Rotational constants A, B, C (GHz): 1.90906, 1.522, 1.02431
Dipole moment mu (Debye): 3.4783
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1251.159
Zero-point vibrational energy (Hartree): 0.182053
Internal energy at 0 K (Hartree): -424.183353
Internal energy at 298.15 K (Hartree): -424.173933
Enthalpy at 298.15 K (Hartree): -424.172989
Free energy at 298.15 K (Hartree): -424.218111
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1960.0337741351
Atomization energy at 298.15 K (kcal/mol): -1972.786639542
Atomization enthalpy at 298.15 K (kcal/mol): -1984.64153957
Atomization free energy at 298.15 K (kcal/mol): -1818.9628483361