Molecule SMILES: OC(C#C)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.07774, 1.46627, 1.27095
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1085.3938
Zero-point vibrational energy (Hartree): 0.121702
Internal energy at 0 K (Hartree): -437.821511
Internal energy at 298.15 K (Hartree): -437.812474
Enthalpy at 298.15 K (Hartree): -437.81153
Free energy at 298.15 K (Hartree): -437.855369
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1585.0557310411
Atomization energy at 298.15 K (kcal/mol): -1593.6055411661
Atomization enthalpy at 298.15 K (kcal/mol): -1602.495461169
Atomization free energy at 298.15 K (kcal/mol): -1476.5393446531