Molecule SMILES: CC#CC1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.00965, 1.12037, 0.8079
Dipole moment mu (Debye): 3.1877
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1454.9781
Zero-point vibrational energy (Hartree): 0.131266
Internal energy at 0 K (Hartree): -421.794126
Internal energy at 298.15 K (Hartree): -421.783928
Enthalpy at 298.15 K (Hartree): -421.782984
Free energy at 298.15 K (Hartree): -421.83103
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1716.4755684201
Atomization energy at 298.15 K (kcal/mol): -1725.1860208491
Atomization enthalpy at 298.15 K (kcal/mol): -1734.668936857
Atomization free energy at 298.15 K (kcal/mol): -1603.4932004791