Molecule SMILES: OC1C2CC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.24503, 1.59826, 1.21543
Dipole moment mu (Debye): 4.5089
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1053.3514
Zero-point vibrational energy (Hartree): 0.110166
Internal energy at 0 K (Hartree): -420.575321
Internal energy at 298.15 K (Hartree): -420.566962
Enthalpy at 298.15 K (Hartree): -420.566018
Free energy at 298.15 K (Hartree): -420.608155
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1579.516081589
Atomization energy at 298.15 K (kcal/mol): -1587.603417581
Atomization enthalpy at 298.15 K (kcal/mol): -1595.900341579
Atomization free energy at 298.15 K (kcal/mol): -1477.3507137901