Molecule SMILES: CC#CC(O)CC(C)C
Rotational constants A, B, C (GHz): 3.22225, 0.64782, 0.60953
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1989.8175
Zero-point vibrational energy (Hartree): 0.201966
Internal energy at 0 K (Hartree): -388.274835
Internal energy at 298.15 K (Hartree): -388.262867
Enthalpy at 298.15 K (Hartree): -388.261923
Free energy at 298.15 K (Hartree): -388.314226
Heat capacity at 298.15 K (cal/mol K): 41.63
Atomization energy at 0 K (kcal/mol): -2153.772785322
Atomization energy at 298.15 K (kcal/mol): -2166.7044907941
Atomization enthalpy at 298.15 K (kcal/mol): -2179.745382832
Atomization free energy at 298.15 K (kcal/mol): -2002.4941706201