Molecule SMILES: N=C1OC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.62352, 1.76443, 1.73955
Dipole moment mu (Debye): 3.3089
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 914.8555
Zero-point vibrational energy (Hartree): 0.151858
Internal energy at 0 K (Hartree): -401.979699
Internal energy at 298.15 K (Hartree): -401.972997
Enthalpy at 298.15 K (Hartree): -401.972053
Free energy at 298.15 K (Hartree): -402.010519
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1820.653357582
Atomization energy at 298.15 K (kcal/mol): -1832.446134219
Atomization enthalpy at 298.15 K (kcal/mol): -1842.522046232
Atomization free energy at 298.15 K (kcal/mol): -1697.115660752