Molecule SMILES: CC1(CC#N)NC1C=O
Rotational constants A, B, C (GHz): 4.52085, 0.81558, 0.78831
Dipole moment mu (Debye): 1.4062
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1432.5291
Zero-point vibrational energy (Hartree): 0.133995
Internal energy at 0 K (Hartree): -418.006774
Internal energy at 298.15 K (Hartree): -417.997418
Enthalpy at 298.15 K (Hartree): -417.996474
Free energy at 298.15 K (Hartree): -418.041556
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1689.038992413
Atomization energy at 298.15 K (kcal/mol): -1698.277179911
Atomization enthalpy at 298.15 K (kcal/mol): -1707.760095919
Atomization free energy at 298.15 K (kcal/mol): -1574.3648602081