Molecule SMILES: CN1C=CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.63214, 1.28363, 0.95415
Dipole moment mu (Debye): 3.0303
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1174.9723
Zero-point vibrational energy (Hartree): 0.12469
Internal energy at 0 K (Hartree): -434.113745
Internal energy at 298.15 K (Hartree): -434.105116
Enthalpy at 298.15 K (Hartree): -434.104171
Free energy at 298.15 K (Hartree): -434.148214
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1607.560086308
Atomization energy at 298.15 K (kcal/mol): -1616.365292596
Atomization enthalpy at 298.15 K (kcal/mol): -1625.25458509
Atomization free energy at 298.15 K (kcal/mol): -1499.066917753