Molecule SMILES: N=C1OCC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.0779, 1.21125, 1.04188
Dipole moment mu (Debye): 3.7847
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1164.8577
Zero-point vibrational energy (Hartree): 0.149562
Internal energy at 0 K (Hartree): -401.959038
Internal energy at 298.15 K (Hartree): -401.951425
Enthalpy at 298.15 K (Hartree): -401.950481
Free energy at 298.15 K (Hartree): -401.991131
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1807.688394133
Atomization energy at 298.15 K (kcal/mol): -1818.909510071
Atomization enthalpy at 298.15 K (kcal/mol): -1828.985422084
Atomization free energy at 298.15 K (kcal/mol): -1684.94951626