Molecule SMILES: CN1CC1(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.52892, 1.38116, 1.12245
Dipole moment mu (Debye): 3.7901
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1142.053
Zero-point vibrational energy (Hartree): 0.134511
Internal energy at 0 K (Hartree): -417.959083
Internal energy at 298.15 K (Hartree): -417.950237
Enthalpy at 298.15 K (Hartree): -417.949293
Free energy at 298.15 K (Hartree): -417.992888
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1659.112460694
Atomization energy at 298.15 K (kcal/mol): -1668.6706777821
Atomization enthalpy at 298.15 K (kcal/mol): -1678.15359379
Atomization free energy at 298.15 K (kcal/mol): -1543.825252196