Molecule SMILES: CC1(NC1CO)C#N
Rotational constants A, B, C (GHz): 4.23313, 1.20522, 1.08162
Dipole moment mu (Debye): 2.3822
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1097.0117
Zero-point vibrational energy (Hartree): 0.129933
Internal energy at 0 K (Hartree): -379.904956
Internal energy at 298.15 K (Hartree): -379.896359
Enthalpy at 298.15 K (Hartree): -379.895414
Free energy at 298.15 K (Hartree): -379.938316
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1528.9953319991
Atomization energy at 298.15 K (kcal/mol): -1537.8206185751
Atomization enthalpy at 298.15 K (kcal/mol): -1546.710538578
Atomization free energy at 298.15 K (kcal/mol): -1422.556000401