Molecule SMILES: CN1N=C(O)C=CC1=N
Rotational constants A, B, C (GHz): 3.15988, 1.44696, 0.99862
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 1130.4353
Zero-point vibrational energy (Hartree): 0.125752
Internal energy at 0 K (Hartree): -434.085481
Internal energy at 298.15 K (Hartree): -434.077495
Enthalpy at 298.15 K (Hartree): -434.076551
Free energy at 298.15 K (Hartree): -434.117961
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1589.824171932
Atomization energy at 298.15 K (kcal/mol): -1599.032866507
Atomization enthalpy at 298.15 K (kcal/mol): -1607.92278651
Atomization free energy at 298.15 K (kcal/mol): -1480.082887976