Molecule SMILES: CC1(OC(=N)C=C1)C#N
Rotational constants A, B, C (GHz): 2.9766, 1.27515, 1.21526
Dipole moment mu (Debye): 3.6649
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1079.7382
Zero-point vibrational energy (Hartree): 0.112446
Internal energy at 0 K (Hartree): -416.842659
Internal energy at 298.15 K (Hartree): -416.834642
Enthalpy at 298.15 K (Hartree): -416.833698
Free energy at 298.15 K (Hartree): -416.875241
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1586.3979727921
Atomization energy at 298.15 K (kcal/mol): -1594.699289353
Atomization enthalpy at 298.15 K (kcal/mol): -1602.996213351
Atomization free energy at 298.15 K (kcal/mol): -1483.714282559