Molecule SMILES: N=C1N=CN=CN1C=O
Rotational constants A, B, C (GHz): 2.86558, 1.69109, 1.06348
Dipole moment mu (Debye): 0.9584
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1019.4776
Zero-point vibrational energy (Hartree): 0.091624
Internal energy at 0 K (Hartree): -448.97909
Internal energy at 298.15 K (Hartree): -448.971955
Enthalpy at 298.15 K (Hartree): -448.971011
Free energy at 298.15 K (Hartree): -449.011451
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1374.801310483
Atomization energy at 298.15 K (kcal/mol): -1381.877729476
Atomization enthalpy at 298.15 K (kcal/mol): -1388.988661464
Atomization free energy at 298.15 K (kcal/mol): -1284.733688695