Molecule SMILES: C1CC1N=COCC#N
Rotational constants A, B, C (GHz): 3.39407, 0.77899, 0.68157
Dipole moment mu (Debye): 3.1313
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1630.3674
Zero-point vibrational energy (Hartree): 0.134513
Internal energy at 0 K (Hartree): -417.98453
Internal energy at 298.15 K (Hartree): -417.975303
Enthalpy at 298.15 K (Hartree): -417.974359
Free energy at 298.15 K (Hartree): -418.020478
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1675.080682217
Atomization energy at 298.15 K (kcal/mol): -1684.399818376
Atomization enthalpy at 298.15 K (kcal/mol): -1693.882734384
Atomization free energy at 298.15 K (kcal/mol): -1561.138225506