Molecule SMILES: CN1C(=N)NN=CC1=O
Rotational constants A, B, C (GHz): 2.35248, 2.02709, 1.09628
Dipole moment mu (Debye): 2.7875
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1026.368
Zero-point vibrational energy (Hartree): 0.114752
Internal energy at 0 K (Hartree): -450.160836
Internal energy at 298.15 K (Hartree): -450.152958
Enthalpy at 298.15 K (Hartree): -450.152014
Free energy at 298.15 K (Hartree): -450.193378
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1488.505941283
Atomization energy at 298.15 K (kcal/mol): -1496.893226577
Atomization enthalpy at 298.15 K (kcal/mol): -1505.190150575
Atomization free energy at 298.15 K (kcal/mol): -1385.180936852