Molecule SMILES: CC1=CON=C(C)C1=N
Rotational constants A, B, C (GHz): 2.42035, 1.73847, 1.02454
Dipole moment mu (Debye): 0.1069
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1138.5386
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -418.001143
Internal energy at 298.15 K (Hartree): -417.992808
Enthalpy at 298.15 K (Hartree): -417.991864
Free energy at 298.15 K (Hartree): -418.033874
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1685.5054892341
Atomization energy at 298.15 K (kcal/mol): -1695.384363421
Atomization enthalpy at 298.15 K (kcal/mol): -1704.867279429
Atomization free energy at 298.15 K (kcal/mol): -1569.5443360701