Molecule SMILES: OCCCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.40469, 0.7887, 0.61812
Dipole moment mu (Debye): 2.9595
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1732.0403
Zero-point vibrational energy (Hartree): 0.144788
Internal energy at 0 K (Hartree): -439.099949
Internal energy at 298.15 K (Hartree): -439.089534
Enthalpy at 298.15 K (Hartree): -439.088589
Free energy at 298.15 K (Hartree): -439.137034
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -1759.4354620691
Atomization energy at 298.15 K (kcal/mol): -1768.8976702801
Atomization enthalpy at 298.15 K (kcal/mol): -1778.972954784
Atomization free energy at 298.15 K (kcal/mol): -1639.5730854521