Molecule SMILES: CN1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.56456, 1.92996, 1.37965
Dipole moment mu (Debye): 3.8223
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 937.2812
Zero-point vibrational energy (Hartree): 0.129269
Internal energy at 0 K (Hartree): -379.891874
Internal energy at 298.15 K (Hartree): -379.883309
Enthalpy at 298.15 K (Hartree): -379.882364
Free energy at 298.15 K (Hartree): -379.924909
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1520.786259261
Atomization energy at 298.15 K (kcal/mol): -1529.631626125
Atomization enthalpy at 298.15 K (kcal/mol): -1538.521546128
Atomization free energy at 298.15 K (kcal/mol): -1414.142987238