Molecule SMILES: O=CC1C2COCC12
Rotational constants A, B, C (GHz): 3.81697, 1.60158, 1.55453
Dipole moment mu (Debye): 3.7377
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 878.6883
Zero-point vibrational energy (Hartree): 0.131631
Internal energy at 0 K (Hartree): -383.737173
Internal energy at 298.15 K (Hartree): -383.730284
Enthalpy at 298.15 K (Hartree): -383.72934
Free energy at 298.15 K (Hartree): -383.768451
Heat capacity at 298.15 K (cal/mol K): 25.775
Atomization energy at 0 K (kcal/mol): -1584.585099291
Atomization energy at 298.15 K (kcal/mol): -1594.482798748
Atomization enthalpy at 298.15 K (kcal/mol): -1603.37334626
Atomization free energy at 298.15 K (kcal/mol): -1477.1994841211