Molecule SMILES: CC(=O)NC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.54208, 1.19117, 1.0234
Dipole moment mu (Debye): 5.0652
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1240.272
Zero-point vibrational energy (Hartree): 0.134468
Internal energy at 0 K (Hartree): -418.040408
Internal energy at 298.15 K (Hartree): -418.030908
Enthalpy at 298.15 K (Hartree): -418.029964
Free energy at 298.15 K (Hartree): -418.075865
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1710.1446301191
Atomization energy at 298.15 K (kcal/mol): -1719.2924563211
Atomization enthalpy at 298.15 K (kcal/mol): -1728.775372329
Atomization free energy at 298.15 K (kcal/mol): -1595.8940664891