Molecule SMILES: OCC1(O)CCCC=C1
Rotational constants A, B, C (GHz): 3.05973, 1.19629, 1.05393
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1230.6127
Zero-point vibrational energy (Hartree): 0.183115
Internal energy at 0 K (Hartree): -424.240155
Internal energy at 298.15 K (Hartree): -424.231076
Enthalpy at 298.15 K (Hartree): -424.230132
Free energy at 298.15 K (Hartree): -424.273493
Heat capacity at 298.15 K (cal/mol K): 35.369
Atomization energy at 0 K (kcal/mol): -1995.6775403531
Atomization energy at 298.15 K (kcal/mol): -2008.644386329
Atomization enthalpy at 298.15 K (kcal/mol): -2020.499286357
Atomization free energy at 298.15 K (kcal/mol): -1853.715551774