Molecule SMILES: CCC(C)C#CCC=O
Rotational constants A, B, C (GHz): 4.49461, 0.51554, 0.49165
Dipole moment mu (Debye): 2.8687
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 2271.8926
Zero-point vibrational energy (Hartree): 0.178811
Internal energy at 0 K (Hartree): -387.08315
Internal energy at 298.15 K (Hartree): -387.071907
Enthalpy at 298.15 K (Hartree): -387.070963
Free energy at 298.15 K (Hartree): -387.122048
Heat capacity at 298.15 K (cal/mol K): 38.396
Atomization energy at 0 K (kcal/mol): -2033.8313425711
Atomization energy at 298.15 K (kcal/mol): -2045.4408865801
Atomization enthalpy at 298.15 K (kcal/mol): -2057.295786608
Atomization free energy at 298.15 K (kcal/mol): -1895.6143277041