Molecule SMILES: OC1C(CC1C#C)C=O
Rotational constants A, B, C (GHz): 3.37263, 1.06952, 0.91272
Dipole moment mu (Debye): 2.668
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1262.7547
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -421.788552
Internal energy at 298.15 K (Hartree): -421.779494
Enthalpy at 298.15 K (Hartree): -421.778549
Free energy at 298.15 K (Hartree): -421.822895
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1712.9778332541
Atomization energy at 298.15 K (kcal/mol): -1722.403645943
Atomization enthalpy at 298.15 K (kcal/mol): -1731.885934442
Atomization free energy at 298.15 K (kcal/mol): -1598.3884147641