Molecule SMILES: CC1CN=C(CC#N)O1
Rotational constants A, B, C (GHz): 3.05814, 1.12773, 0.91998
Dipole moment mu (Debye): 3.9319
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1278.8537
Zero-point vibrational energy (Hartree): 0.136378
Internal energy at 0 K (Hartree): -418.047983
Internal energy at 298.15 K (Hartree): -418.039297
Enthalpy at 298.15 K (Hartree): -418.038353
Free energy at 298.15 K (Hartree): -418.082579
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1714.898010794
Atomization energy at 298.15 K (kcal/mol): -1724.556629322
Atomization enthalpy at 298.15 K (kcal/mol): -1734.03954533
Atomization free energy at 298.15 K (kcal/mol): -1600.1071619151