Molecule SMILES: CC1COC1C(C)=O
Rotational constants A, B, C (GHz): 2.96569, 1.76217, 1.44061
Dipole moment mu (Debye): 3.5664
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 956.205
Zero-point vibrational energy (Hartree): 0.151701
Internal energy at 0 K (Hartree): -384.939611
Internal energy at 298.15 K (Hartree): -384.930808
Enthalpy at 298.15 K (Hartree): -384.929863
Free energy at 298.15 K (Hartree): -384.973721
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1711.2741463191
Atomization energy at 298.15 K (kcal/mol): -1721.747899038
Atomization enthalpy at 298.15 K (kcal/mol): -1731.823811051
Atomization free energy at 298.15 K (kcal/mol): -1592.294674865