Molecule SMILES: OCC1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.90188, 1.31437, 0.9515
Dipole moment mu (Debye): 4.6145
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1225.6219
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -423.066426
Internal energy at 298.15 K (Hartree): -423.058188
Enthalpy at 298.15 K (Hartree): -423.057244
Free energy at 298.15 K (Hartree): -423.099385
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1887.003649206
Atomization energy at 298.15 K (kcal/mol): -1898.721124763
Atomization enthalpy at 298.15 K (kcal/mol): -1909.390032781
Atomization free energy at 298.15 K (kcal/mol): -1758.1747964881