Molecule SMILES: CCC(C)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.35328, 0.99558, 0.84569
Dipole moment mu (Debye): 2.1465
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1486.8651
Zero-point vibrational energy (Hartree): 0.178484
Internal energy at 0 K (Hartree): -387.083
Internal energy at 298.15 K (Hartree): -387.071954
Enthalpy at 298.15 K (Hartree): -387.07101
Free energy at 298.15 K (Hartree): -387.120477
Heat capacity at 298.15 K (cal/mol K): 39.06
Atomization energy at 0 K (kcal/mol): -2033.7372162211
Atomization energy at 298.15 K (kcal/mol): -2045.4703795031
Atomization enthalpy at 298.15 K (kcal/mol): -2057.325279531
Atomization free energy at 298.15 K (kcal/mol): -1894.6285110651