Molecule SMILES: ON=C1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.53503, 1.25134, 1.05206
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1140.7289
Zero-point vibrational energy (Hartree): 0.137943
Internal energy at 0 K (Hartree): -417.956631
Internal energy at 298.15 K (Hartree): -417.949097
Enthalpy at 298.15 K (Hartree): -417.948152
Free energy at 298.15 K (Hartree): -417.98859
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1657.573808626
Atomization energy at 298.15 K (kcal/mol): -1667.955317522
Atomization enthalpy at 298.15 K (kcal/mol): -1677.437606021
Atomization free energy at 298.15 K (kcal/mol): -1541.128218514