Molecule SMILES: CCCOC(=O)C#N
Rotational constants A, B, C (GHz): 6.19416, 0.88004, 0.78179
Dipole moment mu (Debye): 4.5681
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.3146
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1401.8707
Zero-point vibrational energy (Hartree): 0.117176
Internal energy at 0 K (Hartree): -399.837793
Internal energy at 298.15 K (Hartree): -399.82897
Enthalpy at 298.15 K (Hartree): -399.828026
Free energy at 298.15 K (Hartree): -399.872478
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1499.120883527
Atomization energy at 298.15 K (kcal/mol): -1506.915800325
Atomization enthalpy at 298.15 K (kcal/mol): -1515.2133518321
Atomization free energy at 298.15 K (kcal/mol): -1400.250565487