Molecule SMILES: NC1=C(N)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.36682, 1.87741, 1.051
Dipole moment mu (Debye): 3.3647
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1077.6585
Zero-point vibrational energy (Hartree): 0.126805
Internal energy at 0 K (Hartree): -434.103898
Internal energy at 298.15 K (Hartree): -434.095901
Enthalpy at 298.15 K (Hartree): -434.094957
Free energy at 298.15 K (Hartree): -434.135965
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1601.381005185
Atomization energy at 298.15 K (kcal/mol): -1610.582797161
Atomization enthalpy at 298.15 K (kcal/mol): -1619.472717164
Atomization free energy at 298.15 K (kcal/mol): -1491.380560012