Molecule SMILES: CC(C=O)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.12319, 1.38171, 1.24546
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1122.0303
Zero-point vibrational energy (Hartree): 0.131513
Internal energy at 0 K (Hartree): -421.76849
Internal energy at 298.15 K (Hartree): -421.758848
Enthalpy at 298.15 K (Hartree): -421.757903
Free energy at 298.15 K (Hartree): -421.803288
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1700.3887476961
Atomization energy at 298.15 K (kcal/mol): -1709.448095129
Atomization enthalpy at 298.15 K (kcal/mol): -1718.930383628
Atomization free energy at 298.15 K (kcal/mol): -1586.084845801