Molecule SMILES: CN=C1OC(N)=CC=N1
Rotational constants A, B, C (GHz): 3.68397, 1.22952, 0.92738
Dipole moment mu (Debye): 5.0684
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1227.0561
Zero-point vibrational energy (Hartree): 0.124572
Internal energy at 0 K (Hartree): -434.101889
Internal energy at 298.15 K (Hartree): -434.093281
Enthalpy at 298.15 K (Hartree): -434.092337
Free energy at 298.15 K (Hartree): -434.135478
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1600.120339604
Atomization energy at 298.15 K (kcal/mol): -1608.938723581
Atomization enthalpy at 298.15 K (kcal/mol): -1617.828643584
Atomization free energy at 298.15 K (kcal/mol): -1491.074963129