Molecule SMILES: CC1=C(OC=N)N=CN1
Rotational constants A, B, C (GHz): 3.32633, 1.15151, 0.85999
Dipole moment mu (Debye): 4.8743
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1291.0325
Zero-point vibrational energy (Hartree): 0.125124
Internal energy at 0 K (Hartree): -434.107178
Internal energy at 298.15 K (Hartree): -434.098484
Enthalpy at 298.15 K (Hartree): -434.09754
Free energy at 298.15 K (Hartree): -434.14262
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1603.439234705
Atomization energy at 298.15 K (kcal/mol): -1612.203652908
Atomization enthalpy at 298.15 K (kcal/mol): -1621.093572911
Atomization free energy at 298.15 K (kcal/mol): -1495.556632407