Molecule SMILES: c1c(coc1CO)C#N
Rotational constants A, B, C (GHz): 4.36083, 0.92638, 0.77288
Dipole moment mu (Debye): 4.0777
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1367.2242
Zero-point vibrational energy (Hartree): 0.101613
Internal energy at 0 K (Hartree): -436.722382
Internal energy at 298.15 K (Hartree): -436.714373
Enthalpy at 298.15 K (Hartree): -436.713429
Free energy at 298.15 K (Hartree): -436.755692
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1523.1940112941
Atomization energy at 298.15 K (kcal/mol): -1530.6117951831
Atomization enthalpy at 298.15 K (kcal/mol): -1538.315723176
Atomization free energy at 298.15 K (kcal/mol): -1427.704711746