Molecule SMILES: CC(C)C(C)C#CC=O
Rotational constants A, B, C (GHz): 3.30397, 0.70284, 0.60273
Dipole moment mu (Debye): 4.001
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1858.9741
Zero-point vibrational energy (Hartree): 0.178959
Internal energy at 0 K (Hartree): -387.082124
Internal energy at 298.15 K (Hartree): -387.070954
Enthalpy at 298.15 K (Hartree): -387.07001
Free energy at 298.15 K (Hartree): -387.120431
Heat capacity at 298.15 K (cal/mol K): 38.67
Atomization energy at 0 K (kcal/mol): -2033.1875183371
Atomization energy at 298.15 K (kcal/mol): -2044.8428705031
Atomization enthalpy at 298.15 K (kcal/mol): -2056.697770531
Atomization free energy at 298.15 K (kcal/mol): -1894.5996456511