Molecule SMILES: COC1CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.35084, 0.95401, 0.86897
Dipole moment mu (Debye): 2.5945
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1372.983
Zero-point vibrational energy (Hartree): 0.145609
Internal energy at 0 K (Hartree): -439.072222
Internal energy at 298.15 K (Hartree): -439.062807
Enthalpy at 298.15 K (Hartree): -439.061863
Free energy at 298.15 K (Hartree): -439.106786
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -1742.0365200261
Atomization energy at 298.15 K (kcal/mol): -1752.1262372371
Atomization enthalpy at 298.15 K (kcal/mol): -1762.20214925
Atomization free energy at 298.15 K (kcal/mol): -1620.59219322