Molecule SMILES: CCOC(CO)CC#N
Rotational constants A, B, C (GHz): 1.54296, 1.33988, 0.80086
Dipole moment mu (Debye): 3.6292
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1471.0265
Zero-point vibrational energy (Hartree): 0.168816
Internal energy at 0 K (Hartree): -440.293157
Internal energy at 298.15 K (Hartree): -440.282594
Enthalpy at 298.15 K (Hartree): -440.281649
Free energy at 298.15 K (Hartree): -440.330132
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1880.3326010271
Atomization energy at 298.15 K (kcal/mol): -1891.479043394
Atomization enthalpy at 298.15 K (kcal/mol): -1902.740319908
Atomization free energy at 298.15 K (kcal/mol): -1747.030236648