Molecule SMILES: CC(=N)OC1=CNN=N1
Rotational constants A, B, C (GHz): 5.02668, 1.03692, 0.86419
Dipole moment mu (Debye): 4.1194
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1273.2539
Zero-point vibrational energy (Hartree): 0.113523
Internal energy at 0 K (Hartree): -450.128656
Internal energy at 298.15 K (Hartree): -450.120655
Enthalpy at 298.15 K (Hartree): -450.119711
Free energy at 298.15 K (Hartree): -450.162125
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1468.312701663
Atomization energy at 298.15 K (kcal/mol): -1476.62280335
Atomization enthalpy at 298.15 K (kcal/mol): -1484.919727348
Atomization free energy at 298.15 K (kcal/mol): -1365.569398075