Molecule SMILES: CN1C(=O)C=C(N)C1=N
Rotational constants A, B, C (GHz): 2.59601, 1.64537, 1.01423
Dipole moment mu (Debye): 4.6417
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1115.6755
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -434.131945
Internal energy at 298.15 K (Hartree): -434.123323
Enthalpy at 298.15 K (Hartree): -434.122378
Free energy at 298.15 K (Hartree): -434.165031
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1618.980750108
Atomization energy at 298.15 K (kcal/mol): -1627.790348959
Atomization enthalpy at 298.15 K (kcal/mol): -1636.679641453
Atomization free energy at 298.15 K (kcal/mol): -1509.619736606