Molecule SMILES: OC1CC2(COC12)C#N
Rotational constants A, B, C (GHz): 3.16945, 1.31305, 1.08871
Dipole moment mu (Debye): 3.1703
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1095.8114
Zero-point vibrational energy (Hartree): 0.124182
Internal energy at 0 K (Hartree): -437.852476
Internal energy at 298.15 K (Hartree): -437.844395
Enthalpy at 298.15 K (Hartree): -437.843451
Free energy at 298.15 K (Hartree): -437.885443
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1604.4865472261
Atomization energy at 298.15 K (kcal/mol): -1613.6362559551
Atomization enthalpy at 298.15 K (kcal/mol): -1622.526175958
Atomization free energy at 298.15 K (kcal/mol): -1495.4110503191