Molecule SMILES: CCC#CC(C)CC=O
Rotational constants A, B, C (GHz): 4.41425, 0.5428, 0.51187
Dipole moment mu (Debye): 2.9064
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 2190.5095
Zero-point vibrational energy (Hartree): 0.178813
Internal energy at 0 K (Hartree): -387.084258
Internal energy at 298.15 K (Hartree): -387.072981
Enthalpy at 298.15 K (Hartree): -387.072037
Free energy at 298.15 K (Hartree): -387.123811
Heat capacity at 298.15 K (cal/mol K): 38.329
Atomization energy at 0 K (kcal/mol): -2034.526622543
Atomization energy at 298.15 K (kcal/mol): -2046.1148312461
Atomization enthalpy at 298.15 K (kcal/mol): -2057.969731274
Atomization free energy at 298.15 K (kcal/mol): -1896.7206260711