Molecule SMILES: CC(CC#C)CC(C)=O
Rotational constants A, B, C (GHz): 4.2634, 0.69853, 0.66443
Dipole moment mu (Debye): 2.7305
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1744.9962
Zero-point vibrational energy (Hartree): 0.177976
Internal energy at 0 K (Hartree): -387.088318
Internal energy at 298.15 K (Hartree): -387.077296
Enthalpy at 298.15 K (Hartree): -387.076352
Free energy at 298.15 K (Hartree): -387.12538
Heat capacity at 298.15 K (cal/mol K): 39.183
Atomization energy at 0 K (kcal/mol): -2037.0743090831
Atomization energy at 298.15 K (kcal/mol): -2048.8225325811
Atomization enthalpy at 298.15 K (kcal/mol): -2060.677432609
Atomization free energy at 298.15 K (kcal/mol): -1897.7051876921