Molecule SMILES: N=C1OC2CCCC2=C1
Rotational constants A, B, C (GHz): 4.18181, 1.27291, 1.03986
Dipole moment mu (Debye): 4.0554
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1146.6406
Zero-point vibrational energy (Hartree): 0.150825
Internal energy at 0 K (Hartree): -401.987572
Internal energy at 298.15 K (Hartree): -401.980355
Enthalpy at 298.15 K (Hartree): -401.979411
Free energy at 298.15 K (Hartree): -402.019373
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1825.593735939
Atomization energy at 298.15 K (kcal/mol): -1837.063345441
Atomization enthalpy at 298.15 K (kcal/mol): -1847.139257454
Atomization free energy at 298.15 K (kcal/mol): -1702.671625438