Molecule SMILES: CCC(OCC#N)C=O
Rotational constants A, B, C (GHz): 1.78436, 1.31011, 0.88065
Dipole moment mu (Debye): 2.5603
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1354.3493
Zero-point vibrational energy (Hartree): 0.144491
Internal energy at 0 K (Hartree): -439.095361
Internal energy at 298.15 K (Hartree): -439.085279
Enthalpy at 298.15 K (Hartree): -439.084335
Free energy at 298.15 K (Hartree): -439.131621
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1756.5564507771
Atomization energy at 298.15 K (kcal/mol): -1766.227619485
Atomization enthalpy at 298.15 K (kcal/mol): -1776.303531498
Atomization free energy at 298.15 K (kcal/mol): -1636.176379235