Molecule SMILES: NC1CN2C1=COC2=N
Rotational constants A, B, C (GHz): 3.76777, 1.31137, 1.02829
Dipole moment mu (Debye): 3.8188
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1123.5731
Zero-point vibrational energy (Hartree): 0.12641
Internal energy at 0 K (Hartree): -434.037071
Internal energy at 298.15 K (Hartree): -434.02937
Enthalpy at 298.15 K (Hartree): -434.028426
Free energy at 298.15 K (Hartree): -434.06948
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1559.446461242
Atomization energy at 298.15 K (kcal/mol): -1568.833995882
Atomization enthalpy at 298.15 K (kcal/mol): -1577.723915885
Atomization free energy at 298.15 K (kcal/mol): -1449.660624147