Molecule SMILES: COC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 2.18311, 1.43765, 1.20355
Dipole moment mu (Debye): 2.8697
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1094.6577
Zero-point vibrational energy (Hartree): 0.121844
Internal energy at 0 K (Hartree): -474.989126
Internal energy at 298.15 K (Hartree): -474.979779
Enthalpy at 298.15 K (Hartree): -474.978835
Free energy at 298.15 K (Hartree): -475.023095
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1553.5597993131
Atomization energy at 298.15 K (kcal/mol): -1561.9144541391
Atomization enthalpy at 298.15 K (kcal/mol): -1570.8043741421
Atomization free energy at 298.15 K (kcal/mol): -1444.8570427521