Molecule SMILES: N=C1CCC=CCO1
Rotational constants A, B, C (GHz): 3.43584, 1.98162, 1.35573
Dipole moment mu (Debye): 2.8085
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 905.7252
Zero-point vibrational energy (Hartree): 0.144129
Internal energy at 0 K (Hartree): -363.869748
Internal energy at 298.15 K (Hartree): -363.862481
Enthalpy at 298.15 K (Hartree): -363.861537
Free energy at 298.15 K (Hartree): -363.901594
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1655.506166471
Atomization energy at 298.15 K (kcal/mol): -1666.05522027
Atomization enthalpy at 298.15 K (kcal/mol): -1675.538763787
Atomization free energy at 298.15 K (kcal/mol): -1541.73941228