Molecule SMILES: O=CC1COCOC1=O
Rotational constants A, B, C (GHz): 2.42889, 1.56354, 1.03212
Dipole moment mu (Debye): 2.3534
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1093.5698
Zero-point vibrational energy (Hartree): 0.112508
Internal energy at 0 K (Hartree): -494.936157
Internal energy at 298.15 K (Hartree): -494.928255
Enthalpy at 298.15 K (Hartree): -494.927311
Free energy at 298.15 K (Hartree): -494.969587
Heat capacity at 298.15 K (cal/mol K): 28.069
Atomization energy at 0 K (kcal/mol): -1532.5922135871
Atomization energy at 298.15 K (kcal/mol): -1540.965066174
Atomization enthalpy at 298.15 K (kcal/mol): -1549.261990172
Atomization free energy at 298.15 K (kcal/mol): -1430.288793808