Molecule SMILES: OC1CC(O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.89565, 1.31334, 0.9526
Dipole moment mu (Debye): 4.1978
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1184.1378
Zero-point vibrational energy (Hartree): 0.135922
Internal energy at 0 K (Hartree): -458.991241
Internal energy at 298.15 K (Hartree): -458.98297
Enthalpy at 298.15 K (Hartree): -458.982026
Free energy at 298.15 K (Hartree): -459.02402
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1703.4911521921
Atomization energy at 298.15 K (kcal/mol): -1713.410186955
Atomization enthalpy at 298.15 K (kcal/mol): -1722.893102963
Atomization free energy at 298.15 K (kcal/mol): -1587.664285954