Molecule SMILES: COC(CC=O)C#C
Rotational constants A, B, C (GHz): 3.13719, 1.24336, 0.92825
Dipole moment mu (Debye): 3.1398
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1204.353
Zero-point vibrational energy (Hartree): 0.126204
Internal energy at 0 K (Hartree): -383.697708
Internal energy at 298.15 K (Hartree): -383.688341
Enthalpy at 298.15 K (Hartree): -383.687397
Free energy at 298.15 K (Hartree): -383.732698
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1559.820456606
Atomization energy at 298.15 K (kcal/mol): -1568.163188761
Atomization enthalpy at 298.15 K (kcal/mol): -1577.053736273
Atomization free energy at 298.15 K (kcal/mol): -1454.7641548441