Molecule SMILES: COC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.11909, 1.36794, 1.04815
Dipole moment mu (Debye): 4.3432
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1181.6998
Zero-point vibrational energy (Hartree): 0.121504
Internal energy at 0 K (Hartree): -474.984806
Internal energy at 298.15 K (Hartree): -474.975335
Enthalpy at 298.15 K (Hartree): -474.974391
Free energy at 298.15 K (Hartree): -475.019259
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -1550.8489604331
Atomization energy at 298.15 K (kcal/mol): -1559.125804143
Atomization enthalpy at 298.15 K (kcal/mol): -1568.015724146
Atomization free energy at 298.15 K (kcal/mol): -1442.449918228