Molecule SMILES: CC1COCOC1C=O
Rotational constants A, B, C (GHz): 2.83792, 1.33613, 1.06711
Dipole moment mu (Debye): 1.8357
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1153.3605
Zero-point vibrational energy (Hartree): 0.158823
Internal energy at 0 K (Hartree): -460.172259
Internal energy at 298.15 K (Hartree): -460.163607
Enthalpy at 298.15 K (Hartree): -460.162663
Free energy at 298.15 K (Hartree): -460.205767
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1816.7389564401
Atomization energy at 298.15 K (kcal/mol): -1828.196015762
Atomization enthalpy at 298.15 K (kcal/mol): -1838.86492378
Atomization free energy at 298.15 K (kcal/mol): -1687.998582491