Molecule SMILES: OCCC1(CC1O)C=O
Rotational constants A, B, C (GHz): 1.94355, 1.19473, 0.87099
Dipole moment mu (Debye): 3.6369
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1367.6261
Zero-point vibrational energy (Hartree): 0.156426
Internal energy at 0 K (Hartree): -460.147294
Internal energy at 298.15 K (Hartree): -460.137215
Enthalpy at 298.15 K (Hartree): -460.136271
Free energy at 298.15 K (Hartree): -460.182644
Heat capacity at 298.15 K (cal/mol K): 36.102
Atomization energy at 0 K (kcal/mol): -1801.0731942551
Atomization energy at 298.15 K (kcal/mol): -1811.6347982341
Atomization enthalpy at 298.15 K (kcal/mol): -1822.3037062521
Atomization free energy at 298.15 K (kcal/mol): -1673.4886918841