Molecule SMILES: CC(C#N)C1=NON=C1
Rotational constants A, B, C (GHz): 3.35342, 1.15219, 0.98031
Dipole moment mu (Debye): 2.7506
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.3211
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1169.1884
Zero-point vibrational energy (Hartree): 0.100837
Internal energy at 0 K (Hartree): -432.840439
Internal energy at 298.15 K (Hartree): -432.83245
Enthalpy at 298.15 K (Hartree): -432.831506
Free energy at 298.15 K (Hartree): -432.874329
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1436.400731468
Atomization energy at 298.15 K (kcal/mol): -1443.830438028
Atomization enthalpy at 298.15 K (kcal/mol): -1451.534366021
Atomization free energy at 298.15 K (kcal/mol): -1340.915196974