Molecule SMILES: OCC1(CN1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.60721, 1.38732, 1.01411
Dipole moment mu (Debye): 3.0915
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1154.909
Zero-point vibrational energy (Hartree): 0.122181
Internal energy at 0 K (Hartree): -437.826505
Internal energy at 298.15 K (Hartree): -437.817395
Enthalpy at 298.15 K (Hartree): -437.816451
Free energy at 298.15 K (Hartree): -437.860731
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1588.189510987
Atomization energy at 298.15 K (kcal/mol): -1596.693512955
Atomization enthalpy at 298.15 K (kcal/mol): -1605.583432958
Atomization free energy at 298.15 K (kcal/mol): -1479.904047911