Molecule SMILES: CC1(CC(CO)N1)C#N
Rotational constants A, B, C (GHz): 3.70985, 0.92571, 0.89131
Dipole moment mu (Debye): 6.0871
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1360.896
Zero-point vibrational energy (Hartree): 0.158451
Internal energy at 0 K (Hartree): -419.193651
Internal energy at 298.15 K (Hartree): -419.184097
Enthalpy at 298.15 K (Hartree): -419.183152
Free energy at 298.15 K (Hartree): -419.228074
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1805.9633718921
Atomization energy at 298.15 K (kcal/mol): -1816.8544180961
Atomization enthalpy at 298.15 K (kcal/mol): -1827.5226986051
Atomization free energy at 298.15 K (kcal/mol): -1677.6930021841