Molecule SMILES: CC(CO)C1CC1C=O
Rotational constants A, B, C (GHz): 2.24725, 1.05154, 0.77968
Dipole moment mu (Debye): 2.7072
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1486.0886
Zero-point vibrational energy (Hartree): 0.180098
Internal energy at 0 K (Hartree): -424.221929
Internal energy at 298.15 K (Hartree): -424.211633
Enthalpy at 298.15 K (Hartree): -424.210689
Free energy at 298.15 K (Hartree): -424.257742
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1984.2405613191
Atomization energy at 298.15 K (kcal/mol): -1996.443728842
Atomization enthalpy at 298.15 K (kcal/mol): -2008.29862887
Atomization free energy at 298.15 K (kcal/mol): -1843.831657515