Molecule SMILES: CC1=COC(=N)C(C)=N1
Rotational constants A, B, C (GHz): 2.96536, 1.44275, 0.98225
Dipole moment mu (Debye): 2.1302
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1187.8696
Zero-point vibrational energy (Hartree): 0.13562
Internal energy at 0 K (Hartree): -418.04693
Internal energy at 298.15 K (Hartree): -418.038443
Enthalpy at 298.15 K (Hartree): -418.037498
Free energy at 298.15 K (Hartree): -418.079973
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1714.237243817
Atomization energy at 298.15 K (kcal/mol): -1724.020736636
Atomization enthalpy at 298.15 K (kcal/mol): -1733.5030251351
Atomization free energy at 298.15 K (kcal/mol): -1598.471873461