Molecule SMILES: C(CO)C(CCO)C#N
Rotational constants A, B, C (GHz): 2.82231, 0.71078, 0.59035
Dipole moment mu (Debye): 2.5955
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1844.2595
Zero-point vibrational energy (Hartree): 0.168965
Internal energy at 0 K (Hartree): -440.289214
Internal energy at 298.15 K (Hartree): -440.27822
Enthalpy at 298.15 K (Hartree): -440.277276
Free energy at 298.15 K (Hartree): -440.326426
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -1877.8583330401
Atomization energy at 298.15 K (kcal/mol): -1888.7343190281
Atomization enthalpy at 298.15 K (kcal/mol): -1899.996223051
Atomization free energy at 298.15 K (kcal/mol): -1744.7046882941