Molecule SMILES: C1COCCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.44892, 1.52795, 1.07634
Dipole moment mu (Debye): 2.523
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1142.0971
Zero-point vibrational energy (Hartree): 0.160117
Internal energy at 0 K (Hartree): -423.035939
Internal energy at 298.15 K (Hartree): -423.027655
Enthalpy at 298.15 K (Hartree): -423.026711
Free energy at 298.15 K (Hartree): -423.069217
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1867.872782323
Atomization energy at 298.15 K (kcal/mol): -1879.561392466
Atomization enthalpy at 298.15 K (kcal/mol): -1890.230300484
Atomization free energy at 298.15 K (kcal/mol): -1739.244104976