Molecule SMILES: COC1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.3495, 1.32565, 0.96897
Dipole moment mu (Debye): 5.0973
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1243.4756
Zero-point vibrational energy (Hartree): 0.146079
Internal energy at 0 K (Hartree): -439.070331
Internal energy at 298.15 K (Hartree): -439.060858
Enthalpy at 298.15 K (Hartree): -439.059914
Free energy at 298.15 K (Hartree): -439.105238
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1740.8499005071
Atomization energy at 298.15 K (kcal/mol): -1750.903222196
Atomization enthalpy at 298.15 K (kcal/mol): -1760.979134209
Atomization free energy at 298.15 K (kcal/mol): -1619.6208092881