Molecule SMILES: CCC12OC1C(O)C=C2
Rotational constants A, B, C (GHz): 3.93399, 1.13819, 1.01504
Dipole moment mu (Debye): 2.3576
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1227.942
Zero-point vibrational energy (Hartree): 0.158787
Internal energy at 0 K (Hartree): -423.014724
Internal energy at 298.15 K (Hartree): -423.006159
Enthalpy at 298.15 K (Hartree): -423.005215
Free energy at 298.15 K (Hartree): -423.047912
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1854.5601788881
Atomization energy at 298.15 K (kcal/mol): -1866.0724590021
Atomization enthalpy at 298.15 K (kcal/mol): -1876.74136702
Atomization free energy at 298.15 K (kcal/mol): -1725.875025731