Molecule SMILES: CC#CC(C)(O)C(C)C
Rotational constants A, B, C (GHz): 2.41941, 0.97416, 0.84601
Dipole moment mu (Debye): 1.7708
Isotropic polarizability alpha (Bohr^3): 90.79
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1544.8606
Zero-point vibrational energy (Hartree): 0.201175
Internal energy at 0 K (Hartree): -388.277792
Internal energy at 298.15 K (Hartree): -388.265823
Enthalpy at 298.15 K (Hartree): -388.264878
Free energy at 298.15 K (Hartree): -388.315663
Heat capacity at 298.15 K (cal/mol K): 42.865
Atomization energy at 0 K (kcal/mol): -2155.628329435
Atomization energy at 298.15 K (kcal/mol): -2168.5594073981
Atomization enthalpy at 298.15 K (kcal/mol): -2181.599671927
Atomization free energy at 298.15 K (kcal/mol): -2003.395901053