Molecule SMILES: C1C(COC(=O)O1)C=O
Rotational constants A, B, C (GHz): 4.70679, 0.97041, 0.84657
Dipole moment mu (Debye): 3.752
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1271.323
Zero-point vibrational energy (Hartree): 0.112252
Internal energy at 0 K (Hartree): -494.942661
Internal energy at 298.15 K (Hartree): -494.934464
Enthalpy at 298.15 K (Hartree): -494.93352
Free energy at 298.15 K (Hartree): -494.977009
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1536.6735321231
Atomization energy at 298.15 K (kcal/mol): -1544.861269555
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1581935531
Atomization free energy at 298.15 K (kcal/mol): -1434.946165606