Molecule SMILES: OC1(CC1C#N)C1CN1
Rotational constants A, B, C (GHz): 3.71246, 1.02831, 0.97281
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1241.5892
Zero-point vibrational energy (Hartree): 0.13567
Internal energy at 0 K (Hartree): -417.974567
Internal energy at 298.15 K (Hartree): -417.965853
Enthalpy at 298.15 K (Hartree): -417.964909
Free energy at 298.15 K (Hartree): -418.008228
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1668.82881005
Atomization energy at 298.15 K (kcal/mol): -1678.4698583261
Atomization enthalpy at 298.15 K (kcal/mol): -1687.952774334
Atomization free energy at 298.15 K (kcal/mol): -1553.451240256