Molecule SMILES: CNC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 4.93876, 1.36418, 1.0845
Dipole moment mu (Debye): 5.6534
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1063.9885
Zero-point vibrational energy (Hartree): 0.131681
Internal energy at 0 K (Hartree): -379.945978
Internal energy at 298.15 K (Hartree): -379.938168
Enthalpy at 298.15 K (Hartree): -379.937224
Free energy at 298.15 K (Hartree): -379.978129
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1554.7370061971
Atomization energy at 298.15 K (kcal/mol): -1564.0561423561
Atomization enthalpy at 298.15 K (kcal/mol): -1572.946689868
Atomization free energy at 298.15 K (kcal/mol): -1447.5390162181