Molecule SMILES: OCC#CCC(O)C#N
Rotational constants A, B, C (GHz): 5.41553, 0.54918, 0.52415
Dipole moment mu (Debye): 4.3212
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 2010.0843
Zero-point vibrational energy (Hartree): 0.121386
Internal energy at 0 K (Hartree): -437.848022
Internal energy at 298.15 K (Hartree): -437.837586
Enthalpy at 298.15 K (Hartree): -437.836642
Free energy at 298.15 K (Hartree): -437.885641
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -1601.6916221401
Atomization energy at 298.15 K (kcal/mol): -1609.363547174
Atomization enthalpy at 298.15 K (kcal/mol): -1618.253467177
Atomization free energy at 298.15 K (kcal/mol): -1495.535297101