Molecule SMILES: CCC(C)(O)CCC#C
Rotational constants A, B, C (GHz): 3.78579, 0.71691, 0.69365
Dipole moment mu (Debye): 1.3123
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1742.733
Zero-point vibrational energy (Hartree): 0.20166
Internal energy at 0 K (Hartree): -388.268586
Internal energy at 298.15 K (Hartree): -388.257224
Enthalpy at 298.15 K (Hartree): -388.25628
Free energy at 298.15 K (Hartree): -388.305
Heat capacity at 298.15 K (cal/mol K): 42.008
Atomization energy at 0 K (kcal/mol): -2149.8514815811
Atomization energy at 298.15 K (kcal/mol): -2163.1634575071
Atomization enthalpy at 298.15 K (kcal/mol): -2176.204349545
Atomization free energy at 298.15 K (kcal/mol): -1996.7047725861