Molecule SMILES: N=C1OCC2C=CCN12
Rotational constants A, B, C (GHz): 2.89994, 1.82756, 1.2279
Dipole moment mu (Debye): 3.7182
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 991.2392
Zero-point vibrational energy (Hartree): 0.13954
Internal energy at 0 K (Hartree): -418.03277
Internal energy at 298.15 K (Hartree): -418.025729
Enthalpy at 298.15 K (Hartree): -418.024784
Free energy at 298.15 K (Hartree): -418.064746
Heat capacity at 298.15 K (cal/mol K): 27.258
Atomization energy at 0 K (kcal/mol): -1705.3517163771
Atomization energy at 298.15 K (kcal/mol): -1716.04258721
Atomization enthalpy at 298.15 K (kcal/mol): -1725.524875709
Atomization free energy at 298.15 K (kcal/mol): -1588.916793918