Molecule SMILES: N=C1OCC=CC2NC12
Rotational constants A, B, C (GHz): 2.4879, 1.82357, 1.2876
Dipole moment mu (Debye): 2.8634
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 999.206
Zero-point vibrational energy (Hartree): 0.138844
Internal energy at 0 K (Hartree): -417.983505
Internal energy at 298.15 K (Hartree): -417.976188
Enthalpy at 298.15 K (Hartree): -417.975244
Free energy at 298.15 K (Hartree): -418.015273
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1674.437485492
Atomization energy at 298.15 K (kcal/mol): -1684.955163841
Atomization enthalpy at 298.15 K (kcal/mol): -1694.438079849
Atomization free energy at 298.15 K (kcal/mol): -1557.872041161