Molecule SMILES: CC1CN(C=O)C(N)=N1
Rotational constants A, B, C (GHz): 3.45273, 1.21015, 0.93586
Dipole moment mu (Debye): 1.9979
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1241.7143
Zero-point vibrational energy (Hartree): 0.148967
Internal energy at 0 K (Hartree): -435.325382
Internal energy at 298.15 K (Hartree): -435.31664
Enthalpy at 298.15 K (Hartree): -435.315696
Free energy at 298.15 K (Hartree): -435.359045
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1740.021588627
Atomization energy at 298.15 K (kcal/mol): -1750.532991886
Atomization enthalpy at 298.15 K (kcal/mol): -1760.608903899
Atomization free energy at 298.15 K (kcal/mol): -1617.651686046