Molecule SMILES: OCC1OC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.02039, 1.52688, 0.95648
Dipole moment mu (Debye): 2.0763
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1173.459
Zero-point vibrational energy (Hartree): 0.110728
Internal energy at 0 K (Hartree): -494.921765
Internal energy at 298.15 K (Hartree): -494.91312
Enthalpy at 298.15 K (Hartree): -494.912176
Free energy at 298.15 K (Hartree): -494.955972
Heat capacity at 298.15 K (cal/mol K): 30.176
Atomization energy at 0 K (kcal/mol): -1523.5611040591
Atomization energy at 298.15 K (kcal/mol): -1531.467717459
Atomization enthalpy at 298.15 K (kcal/mol): -1539.764641457
Atomization free energy at 298.15 K (kcal/mol): -1421.7452587731