Molecule SMILES: CC(CO)CC#C
Rotational constants A, B, C (GHz): 6.68658, 1.27117, 1.15043
Dipole moment mu (Debye): 1.7586
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1022.2116
Zero-point vibrational energy (Hartree): 0.145683
Internal energy at 0 K (Hartree): -309.684327
Internal energy at 298.15 K (Hartree): -309.675583
Enthalpy at 298.15 K (Hartree): -309.674639
Free energy at 298.15 K (Hartree): -309.717268
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1591.605042474
Atomization energy at 298.15 K (kcal/mol): -1601.2272654801
Atomization enthalpy at 298.15 K (kcal/mol): -1610.711436506
Atomization free energy at 298.15 K (kcal/mol): -1481.275155076