Molecule SMILES: CCC(O)C(OC)C#N
Rotational constants A, B, C (GHz): 2.32892, 1.08563, 0.78285
Dipole moment mu (Debye): 4.5602
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1485.4109
Zero-point vibrational energy (Hartree): 0.167874
Internal energy at 0 K (Hartree): -440.284932
Internal energy at 298.15 K (Hartree): -440.274075
Enthalpy at 298.15 K (Hartree): -440.273131
Free energy at 298.15 K (Hartree): -440.321261
Heat capacity at 298.15 K (cal/mol K): 37.885
Atomization energy at 0 K (kcal/mol): -1875.1713395021
Atomization energy at 298.15 K (kcal/mol): -1886.133294223
Atomization enthalpy at 298.15 K (kcal/mol): -1897.395198246
Atomization free energy at 298.15 K (kcal/mol): -1741.463604309