Molecule SMILES: CC1(C)NC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.86111, 1.1703, 1.06587
Dipole moment mu (Debye): 5.6334
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1198.8309
Zero-point vibrational energy (Hartree): 0.133844
Internal energy at 0 K (Hartree): -418.017535
Internal energy at 298.15 K (Hartree): -418.008217
Enthalpy at 298.15 K (Hartree): -418.007273
Free energy at 298.15 K (Hartree): -418.051795
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1695.7916167621
Atomization energy at 298.15 K (kcal/mol): -1705.0536496021
Atomization enthalpy at 298.15 K (kcal/mol): -1714.53656561
Atomization free energy at 298.15 K (kcal/mol): -1580.7899248591