Molecule SMILES: CCN1C=NOC1=N
Rotational constants A, B, C (GHz): 3.5513, 1.90366, 1.35957
Dipole moment mu (Debye): 3.5604
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 896.4762
Zero-point vibrational energy (Hartree): 0.119617
Internal energy at 0 K (Hartree): -395.976376
Internal energy at 298.15 K (Hartree): -395.96892
Enthalpy at 298.15 K (Hartree): -395.967976
Free energy at 298.15 K (Hartree): -396.008745
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1425.207853435
Atomization energy at 298.15 K (kcal/mol): -1433.859947527
Atomization enthalpy at 298.15 K (kcal/mol): -1442.157499034
Atomization free energy at 298.15 K (kcal/mol): -1324.524034385