Molecule SMILES: OC1CC1(OC=N)C#N
Rotational constants A, B, C (GHz): 2.66053, 1.38809, 1.06027
Dipole moment mu (Debye): 4.764
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1109.5422
Zero-point vibrational energy (Hartree): 0.11154
Internal energy at 0 K (Hartree): -453.92269
Internal energy at 298.15 K (Hartree): -453.914285
Enthalpy at 298.15 K (Hartree): -453.913341
Free energy at 298.15 K (Hartree): -453.955891
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1499.9422928081
Atomization energy at 298.15 K (kcal/mol): -1507.999508368
Atomization enthalpy at 298.15 K (kcal/mol): -1516.2964323661
Atomization free energy at 298.15 K (kcal/mol): -1397.391006974