Molecule SMILES: CC(O)(C#N)C#CCO
Rotational constants A, B, C (GHz): 2.74849, 0.78651, 0.72076
Dipole moment mu (Debye): 4.8168
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1611.3508
Zero-point vibrational energy (Hartree): 0.120455
Internal energy at 0 K (Hartree): -437.847812
Internal energy at 298.15 K (Hartree): -437.837244
Enthalpy at 298.15 K (Hartree): -437.836299
Free energy at 298.15 K (Hartree): -437.885044
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1601.55984525
Atomization energy at 298.15 K (kcal/mol): -1609.1489390961
Atomization enthalpy at 298.15 K (kcal/mol): -1618.03823159
Atomization free energy at 298.15 K (kcal/mol): -1495.160674228