Molecule SMILES: C1OC11CC=CC2NC12
Rotational constants A, B, C (GHz): 2.86189, 1.65929, 1.29157
Dipole moment mu (Debye): 1.3348
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1011.416
Zero-point vibrational energy (Hartree): 0.149527
Internal energy at 0 K (Hartree): -401.911888
Internal energy at 298.15 K (Hartree): -401.904661
Enthalpy at 298.15 K (Hartree): -401.903717
Free energy at 298.15 K (Hartree): -401.943387
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1778.101344783
Atomization energy at 298.15 K (kcal/mol): -1789.564679195
Atomization enthalpy at 298.15 K (kcal/mol): -1799.640591208
Atomization free energy at 298.15 K (kcal/mol): -1654.989726564