Molecule SMILES: CC1(NC1C#N)C(N)=O
Rotational constants A, B, C (GHz): 3.22234, 1.11123, 0.97761
Dipole moment mu (Debye): 5.2068
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1208.4093
Zero-point vibrational energy (Hartree): 0.123901
Internal energy at 0 K (Hartree): -434.094506
Internal energy at 298.15 K (Hartree): -434.085312
Enthalpy at 298.15 K (Hartree): -434.084367
Free energy at 298.15 K (Hartree): -434.128518
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1595.4874406571
Atomization energy at 298.15 K (kcal/mol): -1603.93810436
Atomization enthalpy at 298.15 K (kcal/mol): -1612.827396854
Atomization free energy at 298.15 K (kcal/mol): -1486.707500489