Molecule SMILES: CCC(CC)(C=O)C#C
Rotational constants A, B, C (GHz): 1.71413, 1.49279, 1.08914
Dipole moment mu (Debye): 2.282
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1266.6395
Zero-point vibrational energy (Hartree): 0.178498
Internal energy at 0 K (Hartree): -387.072409
Internal energy at 298.15 K (Hartree): -387.061578
Enthalpy at 298.15 K (Hartree): -387.060633
Free energy at 298.15 K (Hartree): -387.107935
Heat capacity at 298.15 K (cal/mol K): 39.374
Atomization energy at 0 K (kcal/mol): -2027.0912684021
Atomization energy at 298.15 K (kcal/mol): -2038.9593461191
Atomization enthalpy at 298.15 K (kcal/mol): -2050.813618638
Atomization free energy at 298.15 K (kcal/mol): -1886.7582931871