Molecule SMILES: CC(=O)N1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.08963, 1.08933, 1.02419
Dipole moment mu (Debye): 5.1235
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1236.5098
Zero-point vibrational energy (Hartree): 0.133278
Internal energy at 0 K (Hartree): -418.0262
Internal energy at 298.15 K (Hartree): -418.016533
Enthalpy at 298.15 K (Hartree): -418.015588
Free energy at 298.15 K (Hartree): -418.061215
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -1701.2289822471
Atomization energy at 298.15 K (kcal/mol): -1710.272014446
Atomization enthalpy at 298.15 K (kcal/mol): -1719.754302945
Atomization free energy at 298.15 K (kcal/mol): -1586.701059639