Molecule SMILES: ON=C1CC2NC2C1
Rotational constants A, B, C (GHz): 4.8316, 1.51862, 1.30964
Dipole moment mu (Debye): 2.1155
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 931.8433
Zero-point vibrational energy (Hartree): 0.131848
Internal energy at 0 K (Hartree): -379.868504
Internal energy at 298.15 K (Hartree): -379.861543
Enthalpy at 298.15 K (Hartree): -379.860599
Free energy at 298.15 K (Hartree): -379.899694
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1506.121373931
Atomization energy at 298.15 K (kcal/mol): -1515.973265231
Atomization enthalpy at 298.15 K (kcal/mol): -1524.863812743
Atomization free energy at 298.15 K (kcal/mol): -1398.320347803