Molecule SMILES: CCC(CC)(C#CC)O
Rotational constants A, B, C (GHz): 2.04669, 1.01843, 0.80763
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1595.0124
Zero-point vibrational energy (Hartree): 0.201707
Internal energy at 0 K (Hartree): -388.277977
Internal energy at 298.15 K (Hartree): -388.266005
Enthalpy at 298.15 K (Hartree): -388.265061
Free energy at 298.15 K (Hartree): -388.315928
Heat capacity at 298.15 K (cal/mol K): 42.257
Atomization energy at 0 K (kcal/mol): -2155.7444186001
Atomization energy at 298.15 K (kcal/mol): -2168.673614036
Atomization enthalpy at 298.15 K (kcal/mol): -2181.714506074
Atomization free energy at 298.15 K (kcal/mol): -2003.562190938