Molecule SMILES: NC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.84252, 2.09431, 1.35609
Dipole moment mu (Debye): 3.5932
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 838.3941
Zero-point vibrational energy (Hartree): 0.09765
Internal energy at 0 K (Hartree): -394.829842
Internal energy at 298.15 K (Hartree): -394.823152
Enthalpy at 298.15 K (Hartree): -394.822207
Free energy at 298.15 K (Hartree): -394.860545
Heat capacity at 298.15 K (cal/mol K): 25.519
Atomization energy at 0 K (kcal/mol): -1333.599069543
Atomization energy at 298.15 K (kcal/mol): -1340.954730041
Atomization enthalpy at 298.15 K (kcal/mol): -1348.065662029
Atomization free energy at 298.15 K (kcal/mol): -1245.240782271