Molecule SMILES: OC12C3C=CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.63192, 2.00808, 1.4151
Dipole moment mu (Debye): 3.4716
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 903.1014
Zero-point vibrational energy (Hartree): 0.112602
Internal energy at 0 K (Hartree): -420.607233
Internal energy at 298.15 K (Hartree): -420.60015
Enthalpy at 298.15 K (Hartree): -420.599206
Free energy at 298.15 K (Hartree): -420.638503
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1599.5411487971
Atomization energy at 298.15 K (kcal/mol): -1608.429186273
Atomization enthalpy at 298.15 K (kcal/mol): -1616.726110271
Atomization free energy at 298.15 K (kcal/mol): -1496.3943569221