Molecule SMILES: CNC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.72291, 1.22658, 0.92821
Dipole moment mu (Debye): 4.0085
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1220.7437
Zero-point vibrational energy (Hartree): 0.125611
Internal energy at 0 K (Hartree): -434.113775
Internal energy at 298.15 K (Hartree): -434.105324
Enthalpy at 298.15 K (Hartree): -434.10438
Free energy at 298.15 K (Hartree): -434.14762
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1607.578911578
Atomization energy at 298.15 K (kcal/mol): -1616.495814468
Atomization enthalpy at 298.15 K (kcal/mol): -1625.385734471
Atomization free energy at 298.15 K (kcal/mol): -1498.694177407