Molecule SMILES: OC(CC#C)C(O)C#N
Rotational constants A, B, C (GHz): 3.86605, 0.86517, 0.80655
Dipole moment mu (Debye): 4.7663
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1400.5082
Zero-point vibrational energy (Hartree): 0.121569
Internal energy at 0 K (Hartree): -437.854937
Internal energy at 298.15 K (Hartree): -437.845274
Enthalpy at 298.15 K (Hartree): -437.84433
Free energy at 298.15 K (Hartree): -437.889763
Heat capacity at 298.15 K (cal/mol K): 34.79
Atomization energy at 0 K (kcal/mol): -1606.0308468751
Atomization energy at 298.15 K (kcal/mol): -1614.1878363661
Atomization enthalpy at 298.15 K (kcal/mol): -1623.077756369
Atomization free energy at 298.15 K (kcal/mol): -1498.1218891991