Molecule SMILES: COC1CC(C#N)C1O
Rotational constants A, B, C (GHz): 2.10769, 1.39447, 1.25502
Dipole moment mu (Debye): 4.967
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1131.887
Zero-point vibrational energy (Hartree): 0.146789
Internal energy at 0 K (Hartree): -439.074855
Internal energy at 298.15 K (Hartree): -439.065688
Enthalpy at 298.15 K (Hartree): -439.064744
Free energy at 298.15 K (Hartree): -439.10908
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1743.6887512231
Atomization energy at 298.15 K (kcal/mol): -1753.9340906661
Atomization enthalpy at 298.15 K (kcal/mol): -1764.010002679
Atomization free energy at 298.15 K (kcal/mol): -1622.031698866