Molecule SMILES: CC1=C(N)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.3574, 1.85808, 1.04613
Dipole moment mu (Debye): 4.1541
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1091.9364
Zero-point vibrational energy (Hartree): 0.124466
Internal energy at 0 K (Hartree): -434.068177
Internal energy at 298.15 K (Hartree): -434.059703
Enthalpy at 298.15 K (Hartree): -434.058759
Free energy at 298.15 K (Hartree): -434.101143
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1578.965756196
Atomization energy at 298.15 K (kcal/mol): -1587.868226379
Atomization enthalpy at 298.15 K (kcal/mol): -1596.758146382
Atomization free energy at 298.15 K (kcal/mol): -1469.529441614