Molecule SMILES: COC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.39095, 1.45491, 0.97979
Dipole moment mu (Debye): 2.1821
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1193.054
Zero-point vibrational energy (Hartree): 0.122155
Internal energy at 0 K (Hartree): -437.851411
Internal energy at 298.15 K (Hartree): -437.842135
Enthalpy at 298.15 K (Hartree): -437.841191
Free energy at 298.15 K (Hartree): -437.885934
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1603.8182501411
Atomization energy at 298.15 K (kcal/mol): -1612.218085615
Atomization enthalpy at 298.15 K (kcal/mol): -1621.108005618
Atomization free energy at 298.15 K (kcal/mol): -1495.7191572381