Molecule SMILES: OC(C=O)(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.01709, 1.53737, 1.17281
Dipole moment mu (Debye): 4.2389
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1108.2683
Zero-point vibrational energy (Hartree): 0.120465
Internal energy at 0 K (Hartree): -437.813819
Internal energy at 298.15 K (Hartree): -437.804168
Enthalpy at 298.15 K (Hartree): -437.803223
Free energy at 298.15 K (Hartree): -437.848684
Heat capacity at 298.15 K (cal/mol K): 34.221
Atomization energy at 0 K (kcal/mol): -1580.2289318131
Atomization energy at 298.15 K (kcal/mol): -1588.393451412
Atomization enthalpy at 298.15 K (kcal/mol): -1597.282743906
Atomization free energy at 298.15 K (kcal/mol): -1472.344446988