Molecule SMILES: CCOC1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.42846, 1.11996, 0.96892
Dipole moment mu (Debye): 5.077
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1310.1635
Zero-point vibrational energy (Hartree): 0.145519
Internal energy at 0 K (Hartree): -439.068073
Internal energy at 298.15 K (Hartree): -439.058374
Enthalpy at 298.15 K (Hartree): -439.05743
Free energy at 298.15 K (Hartree): -439.103396
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1739.4329851851
Atomization energy at 298.15 K (kcal/mol): -1749.3444898401
Atomization enthalpy at 298.15 K (kcal/mol): -1759.420401853
Atomization free energy at 298.15 K (kcal/mol): -1618.46493771