Molecule SMILES: CC1NC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.37659, 1.42421, 1.08306
Dipole moment mu (Debye): 3.9116
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1147.812
Zero-point vibrational energy (Hartree): 0.135303
Internal energy at 0 K (Hartree): -417.973135
Internal energy at 298.15 K (Hartree): -417.96457
Enthalpy at 298.15 K (Hartree): -417.963626
Free energy at 298.15 K (Hartree): -418.006594
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1667.930217162
Atomization energy at 298.15 K (kcal/mol): -1677.664764279
Atomization enthalpy at 298.15 K (kcal/mol): -1687.147680287
Atomization free energy at 298.15 K (kcal/mol): -1552.42589055