Molecule SMILES: OC1C(O)C1(C#C)C#N
Rotational constants A, B, C (GHz): 2.09398, 1.46576, 1.19768
Dipole moment mu (Debye): 4.6976
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1078.0027
Zero-point vibrational energy (Hartree): 0.097564
Internal energy at 0 K (Hartree): -436.628187
Internal energy at 298.15 K (Hartree): -436.618915
Enthalpy at 298.15 K (Hartree): -436.617971
Free energy at 298.15 K (Hartree): -436.6621
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1464.0858010391
Atomization energy at 298.15 K (kcal/mol): -1470.711041061
Atomization enthalpy at 298.15 K (kcal/mol): -1478.414969054
Atomization free energy at 298.15 K (kcal/mol): -1368.9748894181