Molecule SMILES: OC1CC1(O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.38595, 1.05763, 0.92618
Dipole moment mu (Debye): 5.3769
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1235.3382
Zero-point vibrational energy (Hartree): 0.108407
Internal energy at 0 K (Hartree): -494.883213
Internal energy at 298.15 K (Hartree): -494.873934
Enthalpy at 298.15 K (Hartree): -494.87299
Free energy at 298.15 K (Hartree): -494.918218
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1499.3693770911
Atomization energy at 298.15 K (kcal/mol): -1506.8781497851
Atomization enthalpy at 298.15 K (kcal/mol): -1515.1750737831
Atomization free energy at 298.15 K (kcal/mol): -1398.0542839871