Molecule SMILES: N=C1OC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.38788, 1.47334, 1.19324
Dipole moment mu (Debye): 4.162
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1058.2886
Zero-point vibrational energy (Hartree): 0.150594
Internal energy at 0 K (Hartree): -401.958499
Internal energy at 298.15 K (Hartree): -401.9513
Enthalpy at 298.15 K (Hartree): -401.950356
Free energy at 298.15 K (Hartree): -401.99028
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1807.350166782
Atomization energy at 298.15 K (kcal/mol): -1818.831071446
Atomization enthalpy at 298.15 K (kcal/mol): -1828.906983459
Atomization free energy at 298.15 K (kcal/mol): -1684.415506101