Molecule SMILES: C1C(CN1C=O)(C#N)N
Rotational constants A, B, C (GHz): 3.67639, 0.95453, 0.89656
Dipole moment mu (Debye): 3.433
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1299.4354
Zero-point vibrational energy (Hartree): 0.124421
Internal energy at 0 K (Hartree): -434.075021
Internal energy at 298.15 K (Hartree): -434.066039
Enthalpy at 298.15 K (Hartree): -434.065095
Free energy at 298.15 K (Hartree): -434.110112
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1583.260427792
Atomization energy at 298.15 K (kcal/mol): -1591.844123403
Atomization enthalpy at 298.15 K (kcal/mol): -1600.734043406
Atomization free energy at 298.15 K (kcal/mol): -1475.157569835