Molecule SMILES: CC1CN1C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.06342, 1.21023, 0.95358
Dipole moment mu (Debye): 1.6293
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1252.8559
Zero-point vibrational energy (Hartree): 0.147155
Internal energy at 0 K (Hartree): -435.27741
Internal energy at 298.15 K (Hartree): -435.268022
Enthalpy at 298.15 K (Hartree): -435.267078
Free energy at 298.15 K (Hartree): -435.311828
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1709.918726879
Atomization energy at 298.15 K (kcal/mol): -1720.024759324
Atomization enthalpy at 298.15 K (kcal/mol): -1730.100671337
Atomization free energy at 298.15 K (kcal/mol): -1588.022593593