Molecule SMILES: OCC1(COC1=O)C=O
Rotational constants A, B, C (GHz): 1.80887, 1.68027, 1.22933
Dipole moment mu (Debye): 4.1532
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1066.9488
Zero-point vibrational energy (Hartree): 0.110447
Internal energy at 0 K (Hartree): -494.914276
Internal energy at 298.15 K (Hartree): -494.905283
Enthalpy at 298.15 K (Hartree): -494.904338
Free energy at 298.15 K (Hartree): -494.948868
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1518.8616891581
Atomization energy at 298.15 K (kcal/mol): -1526.549929426
Atomization enthalpy at 298.15 K (kcal/mol): -1534.8462259151
Atomization free energy at 298.15 K (kcal/mol): -1417.287434837