Molecule SMILES: OCC#CC(O)CC#N
Rotational constants A, B, C (GHz): 4.43252, 0.58781, 0.54358
Dipole moment mu (Debye): 4.4642
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1937.1387
Zero-point vibrational energy (Hartree): 0.121717
Internal energy at 0 K (Hartree): -437.85294
Internal energy at 298.15 K (Hartree): -437.842578
Enthalpy at 298.15 K (Hartree): -437.841634
Free energy at 298.15 K (Hartree): -437.890694
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1604.7777114021
Atomization energy at 298.15 K (kcal/mol): -1612.496072102
Atomization enthalpy at 298.15 K (kcal/mol): -1621.385992105
Atomization free energy at 298.15 K (kcal/mol): -1498.706100078