Molecule SMILES: CN1C=CNC(=O)C1=N
Rotational constants A, B, C (GHz): 2.48735, 1.85111, 1.06831
Dipole moment mu (Debye): 4.9424
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1068.3208
Zero-point vibrational energy (Hartree): 0.126762
Internal energy at 0 K (Hartree): -434.123888
Internal energy at 298.15 K (Hartree): -434.115874
Enthalpy at 298.15 K (Hartree): -434.11493
Free energy at 298.15 K (Hartree): -434.156535
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1613.924910095
Atomization energy at 298.15 K (kcal/mol): -1623.1160344181
Atomization enthalpy at 298.15 K (kcal/mol): -1632.005954421
Atomization free energy at 298.15 K (kcal/mol): -1504.288420142