Molecule SMILES: CNC1=CC=COC1=N
Rotational constants A, B, C (GHz): 3.06315, 1.4393, 1.00604
Dipole moment mu (Debye): 2.4975
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1156.547
Zero-point vibrational energy (Hartree): 0.137638
Internal energy at 0 K (Hartree): -418.031008
Internal energy at 298.15 K (Hartree): -418.022824
Enthalpy at 298.15 K (Hartree): -418.02188
Free energy at 298.15 K (Hartree): -418.063931
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1704.246045519
Atomization energy at 298.15 K (kcal/mol): -1714.2196735651
Atomization enthalpy at 298.15 K (kcal/mol): -1723.702589573
Atomization free energy at 298.15 K (kcal/mol): -1588.4053740831