Molecule SMILES: CCC(CO)C#N
Rotational constants A, B, C (GHz): 3.60536, 1.88102, 1.32418
Dipole moment mu (Debye): 3.2293
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 909.2744
Zero-point vibrational energy (Hartree): 0.136003
Internal energy at 0 K (Hartree): -325.794835
Internal energy at 298.15 K (Hartree): -325.786562
Enthalpy at 298.15 K (Hartree): -325.785618
Free energy at 298.15 K (Hartree): -325.827489
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1512.345635702
Atomization energy at 298.15 K (kcal/mol): -1521.3742351941
Atomization enthalpy at 298.15 K (kcal/mol): -1530.265410215
Atomization free energy at 298.15 K (kcal/mol): -1408.2130271881