Molecule SMILES: CC(O)(CO)CCC#N
Rotational constants A, B, C (GHz): 4.01726, 0.71796, 0.70055
Dipole moment mu (Debye): 5.3971
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1637.2246
Zero-point vibrational energy (Hartree): 0.168488
Internal energy at 0 K (Hartree): -440.302857
Internal energy at 298.15 K (Hartree): -440.29225
Enthalpy at 298.15 K (Hartree): -440.291306
Free energy at 298.15 K (Hartree): -440.338696
Heat capacity at 298.15 K (cal/mol K): 38.266
Atomization energy at 0 K (kcal/mol): -1886.4194383271
Atomization energy at 298.15 K (kcal/mol): -1897.5382702981
Atomization enthalpy at 298.15 K (kcal/mol): -1908.800174321
Atomization free energy at 298.15 K (kcal/mol): -1752.4042237241