Molecule SMILES: CCCOC(C=O)C#N
Rotational constants A, B, C (GHz): 2.97116, 0.76743, 0.63676
Dipole moment mu (Debye): 4.1472
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1740.7276
Zero-point vibrational energy (Hartree): 0.143835
Internal energy at 0 K (Hartree): -439.090856
Internal energy at 298.15 K (Hartree): -439.080297
Enthalpy at 298.15 K (Hartree): -439.079352
Free energy at 298.15 K (Hartree): -439.128634
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1753.729522732
Atomization energy at 298.15 K (kcal/mol): -1763.101369647
Atomization enthalpy at 298.15 K (kcal/mol): -1773.176654151
Atomization free energy at 298.15 K (kcal/mol): -1634.302009852