Molecule SMILES: O=C1OC2C1COC2=O
Rotational constants A, B, C (GHz): 3.36246, 1.49957, 1.20683
Dipole moment mu (Debye): 4.4483
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 965.7657
Zero-point vibrational energy (Hartree): 0.090592
Internal energy at 0 K (Hartree): -493.755226
Internal energy at 298.15 K (Hartree): -493.748467
Enthalpy at 298.15 K (Hartree): -493.747523
Free energy at 298.15 K (Hartree): -493.787021
Heat capacity at 298.15 K (cal/mol K): 24.672
Atomization energy at 0 K (kcal/mol): -1419.3990026221
Atomization energy at 298.15 K (kcal/mol): -1426.711992508
Atomization enthalpy at 298.15 K (kcal/mol): -1433.822924496
Atomization free energy at 298.15 K (kcal/mol): -1329.4405674001