Molecule SMILES: OC1COC(OC1)C=O
Rotational constants A, B, C (GHz): 4.52338, 0.95898, 0.83852
Dipole moment mu (Debye): 3.7575
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1319.7614
Zero-point vibrational energy (Hartree): 0.134793
Internal energy at 0 K (Hartree): -496.092996
Internal energy at 298.15 K (Hartree): -496.08432
Enthalpy at 298.15 K (Hartree): -496.083376
Free energy at 298.15 K (Hartree): -496.126949
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1630.6674777241
Atomization energy at 298.15 K (kcal/mol): -1640.331743833
Atomization enthalpy at 298.15 K (kcal/mol): -1649.814659841
Atomization free energy at 298.15 K (kcal/mol): -1515.3212833801