Molecule SMILES: CNC1=CC(=N)OC1C
Rotational constants A, B, C (GHz): 2.50692, 1.31679, 0.91252
Dipole moment mu (Debye): 5.6821
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1297.609
Zero-point vibrational energy (Hartree): 0.159505
Internal energy at 0 K (Hartree): -419.241139
Internal energy at 298.15 K (Hartree): -419.231856
Enthalpy at 298.15 K (Hartree): -419.230911
Free energy at 298.15 K (Hartree): -419.275123
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -1835.762519284
Atomization energy at 298.15 K (kcal/mol): -1846.823620427
Atomization enthalpy at 298.15 K (kcal/mol): -1857.491900936
Atomization free energy at 298.15 K (kcal/mol): -1707.216673125