Molecule SMILES: ON=C1CCCC(O)C1
Rotational constants A, B, C (GHz): 3.01182, 1.08173, 0.85155
Dipole moment mu (Debye): 0.6096
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1352.5619
Zero-point vibrational energy (Hartree): 0.171713
Internal energy at 0 K (Hartree): -440.266971
Internal energy at 298.15 K (Hartree): -440.258139
Enthalpy at 298.15 K (Hartree): -440.257195
Free energy at 298.15 K (Hartree): -440.300322
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1863.9006503531
Atomization energy at 298.15 K (kcal/mol): -1876.133310799
Atomization enthalpy at 298.15 K (kcal/mol): -1887.395214822
Atomization free energy at 298.15 K (kcal/mol): -1728.324193358