Molecule SMILES: CC12C3N1C1=NC2C3=C1
Rotational constants A, B, C (GHz): 2.633, 1.70035, 1.32425
Dipole moment mu (Debye): 4.8989
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1257
Electronic spatial extent r2 (Bohr^2): 986.3125
Zero-point vibrational energy (Hartree): 0.109664
Internal energy at 0 K (Hartree): -379.531889
Internal energy at 298.15 K (Hartree): -379.523751
Enthalpy at 298.15 K (Hartree): -379.522807
Free energy at 298.15 K (Hartree): -379.564437
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1528.062853625
Atomization energy at 298.15 K (kcal/mol): -1536.288869106
Atomization enthalpy at 298.15 K (kcal/mol): -1544.585793104
Atomization free energy at 298.15 K (kcal/mol): -1425.613851758