Molecule SMILES: CCC(O)(COC)C#N
Rotational constants A, B, C (GHz): 2.60629, 1.04763, 0.89235
Dipole moment mu (Debye): 4.509
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1413.0382
Zero-point vibrational energy (Hartree): 0.167996
Internal energy at 0 K (Hartree): -440.289792
Internal energy at 298.15 K (Hartree): -440.279059
Enthalpy at 298.15 K (Hartree): -440.278114
Free energy at 298.15 K (Hartree): -440.325746
Heat capacity at 298.15 K (cal/mol K): 37.842
Atomization energy at 0 K (kcal/mol): -1878.2210332421
Atomization energy at 298.15 K (kcal/mol): -1889.260799079
Atomization enthalpy at 298.15 K (kcal/mol): -1900.522075593
Atomization free energy at 298.15 K (kcal/mol): -1744.277982174