Molecule SMILES: CC1=CON=C1C1CN1
Rotational constants A, B, C (GHz): 2.90532, 1.34268, 0.98769
Dipole moment mu (Debye): 3.3802
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1189.5414
Zero-point vibrational energy (Hartree): 0.13708
Internal energy at 0 K (Hartree): -417.979817
Internal energy at 298.15 K (Hartree): -417.971686
Enthalpy at 298.15 K (Hartree): -417.970742
Free energy at 298.15 K (Hartree): -418.013289
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1672.1232323001
Atomization energy at 298.15 K (kcal/mol): -1682.130118323
Atomization enthalpy at 298.15 K (kcal/mol): -1691.613034331
Atomization free energy at 298.15 K (kcal/mol): -1556.627063305