Molecule SMILES: OC(C#N)C#CCC=O
Rotational constants A, B, C (GHz): 3.34119, 0.65158, 0.55999
Dipole moment mu (Debye): 3.3459
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1833.0038
Zero-point vibrational energy (Hartree): 0.097392
Internal energy at 0 K (Hartree): -436.658442
Internal energy at 298.15 K (Hartree): -436.648564
Enthalpy at 298.15 K (Hartree): -436.64762
Free energy at 298.15 K (Hartree): -436.696639
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1483.071085834
Atomization energy at 298.15 K (kcal/mol): -1489.3160554021
Atomization enthalpy at 298.15 K (kcal/mol): -1497.019983395
Atomization free energy at 298.15 K (kcal/mol): -1390.6484227691