Molecule SMILES: CC(O)CC#CC(C)O
Rotational constants A, B, C (GHz): 3.62786, 0.60638, 0.57849
Dipole moment mu (Debye): 2.4902
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 2024.2533
Zero-point vibrational energy (Hartree): 0.178788
Internal energy at 0 K (Hartree): -424.19941
Internal energy at 298.15 K (Hartree): -424.187989
Enthalpy at 298.15 K (Hartree): -424.187045
Free energy at 298.15 K (Hartree): -424.237649
Heat capacity at 298.15 K (cal/mol K): 40.251
Atomization energy at 0 K (kcal/mol): -1970.1096861481
Atomization energy at 298.15 K (kcal/mol): -1981.6069060461
Atomization enthalpy at 298.15 K (kcal/mol): -1993.461806074
Atomization free energy at 298.15 K (kcal/mol): -1831.223119178