Molecule SMILES: OC1CC1OC(=O)C=O
Rotational constants A, B, C (GHz): 2.90314, 1.07164, 0.83743
Dipole moment mu (Debye): 1.4378
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1316.6602
Zero-point vibrational energy (Hartree): 0.109081
Internal energy at 0 K (Hartree): -494.8967
Internal energy at 298.15 K (Hartree): -494.887511
Enthalpy at 298.15 K (Hartree): -494.886566
Free energy at 298.15 K (Hartree): -494.93272
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1507.8325909741
Atomization energy at 298.15 K (kcal/mol): -1515.397839478
Atomization enthalpy at 298.15 K (kcal/mol): -1523.694135967
Atomization free energy at 298.15 K (kcal/mol): -1407.1544195051