Molecule SMILES: CC1=NNC=C1OC=N
Rotational constants A, B, C (GHz): 3.27336, 1.13051, 0.86419
Dipole moment mu (Debye): 3.7233
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1290.1533
Zero-point vibrational energy (Hartree): 0.124788
Internal energy at 0 K (Hartree): -434.081554
Internal energy at 298.15 K (Hartree): -434.072877
Enthalpy at 298.15 K (Hartree): -434.071933
Free energy at 298.15 K (Hartree): -434.116032
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1587.359944089
Atomization energy at 298.15 K (kcal/mol): -1596.135029945
Atomization enthalpy at 298.15 K (kcal/mol): -1605.024949948
Atomization free energy at 298.15 K (kcal/mol): -1478.872423115