Molecule SMILES: CC12OC1COC2C=O
Rotational constants A, B, C (GHz): 2.51551, 1.6389, 1.18609
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1052.7517
Zero-point vibrational energy (Hartree): 0.133912
Internal energy at 0 K (Hartree): -458.957036
Internal energy at 298.15 K (Hartree): -458.948595
Enthalpy at 298.15 K (Hartree): -458.947651
Free energy at 298.15 K (Hartree): -458.99042
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1682.0272068471
Atomization energy at 298.15 K (kcal/mol): -1691.8395650801
Atomization enthalpy at 298.15 K (kcal/mol): -1701.3224810881
Atomization free energy at 298.15 K (kcal/mol): -1566.579983554