Molecule SMILES: COC1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.02778, 1.34611, 1.01471
Dipole moment mu (Debye): 3.9775
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1232.4508
Zero-point vibrational energy (Hartree): 0.132378
Internal energy at 0 K (Hartree): -421.770375
Internal energy at 298.15 K (Hartree): -421.760816
Enthalpy at 298.15 K (Hartree): -421.759872
Free energy at 298.15 K (Hartree): -421.805141
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1701.5716021611
Atomization energy at 298.15 K (kcal/mol): -1710.6830328411
Atomization enthalpy at 298.15 K (kcal/mol): -1720.165948849
Atomization free energy at 298.15 K (kcal/mol): -1587.247619978