Molecule SMILES: CCC(O)(CO)CC#N
Rotational constants A, B, C (GHz): 2.51737, 1.12102, 0.95284
Dipole moment mu (Debye): 3.8912
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1314.5933
Zero-point vibrational energy (Hartree): 0.167926
Internal energy at 0 K (Hartree): -440.298912
Internal energy at 298.15 K (Hartree): -440.288076
Enthalpy at 298.15 K (Hartree): -440.287132
Free energy at 298.15 K (Hartree): -440.334881
Heat capacity at 298.15 K (cal/mol K): 38.739
Atomization energy at 0 K (kcal/mol): -1883.943915322
Atomization energy at 298.15 K (kcal/mol): -1894.919047732
Atomization enthalpy at 298.15 K (kcal/mol): -1906.180951755
Atomization free energy at 298.15 K (kcal/mol): -1750.010276889