Molecule SMILES: CNC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.87672, 1.12867, 0.8807
Dipole moment mu (Debye): 5.8347
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1271.9419
Zero-point vibrational energy (Hartree): 0.124618
Internal energy at 0 K (Hartree): -434.044559
Internal energy at 298.15 K (Hartree): -434.036128
Enthalpy at 298.15 K (Hartree): -434.035183
Free energy at 298.15 K (Hartree): -434.078009
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1564.145248634
Atomization energy at 298.15 K (kcal/mol): -1573.0747017041
Atomization enthalpy at 298.15 K (kcal/mol): -1581.963994198
Atomization free energy at 298.15 K (kcal/mol): -1455.012648408