Molecule SMILES: N=C1OC2(CCC2)C=C1
Rotational constants A, B, C (GHz): 4.22702, 1.1867, 1.08583
Dipole moment mu (Debye): 4.1124
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1155.9512
Zero-point vibrational energy (Hartree): 0.149196
Internal energy at 0 K (Hartree): -401.964596
Internal energy at 298.15 K (Hartree): -401.957085
Enthalpy at 298.15 K (Hartree): -401.956141
Free energy at 298.15 K (Hartree): -401.996657
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1811.176089155
Atomization energy at 298.15 K (kcal/mol): -1822.461211011
Atomization enthalpy at 298.15 K (kcal/mol): -1832.537123024
Atomization free energy at 298.15 K (kcal/mol): -1688.417130994