Molecule SMILES: CC1(N=CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.3111, 1.65352, 1.41889
Dipole moment mu (Debye): 5.6508
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 966.702
Zero-point vibrational energy (Hartree): 0.101371
Internal energy at 0 K (Hartree): -432.923523
Internal energy at 298.15 K (Hartree): -432.915473
Enthalpy at 298.15 K (Hartree): -432.914528
Free energy at 298.15 K (Hartree): -432.956197
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1488.536689224
Atomization energy at 298.15 K (kcal/mol): -1495.9281177351
Atomization enthalpy at 298.15 K (kcal/mol): -1503.631418219
Atomization free energy at 298.15 K (kcal/mol): -1392.288103786