Molecule SMILES: CNC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.85677, 1.11437, 0.87077
Dipole moment mu (Debye): 5.154
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1298.0755
Zero-point vibrational energy (Hartree): 0.13714
Internal energy at 0 K (Hartree): -418.038715
Internal energy at 298.15 K (Hartree): -418.030251
Enthalpy at 298.15 K (Hartree): -418.029307
Free energy at 298.15 K (Hartree): -418.072063
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1709.082257382
Atomization energy at 298.15 K (kcal/mol): -1718.8801829081
Atomization enthalpy at 298.15 K (kcal/mol): -1728.363098916
Atomization free energy at 298.15 K (kcal/mol): -1593.508277271