Molecule SMILES: CC(O)(C#C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.21687, 1.41858, 1.31051
Dipole moment mu (Debye): 0.289
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1113.107
Zero-point vibrational energy (Hartree): 0.154638
Internal energy at 0 K (Hartree): -422.969849
Internal energy at 298.15 K (Hartree): -422.959679
Enthalpy at 298.15 K (Hartree): -422.958735
Free energy at 298.15 K (Hartree): -423.004109
Heat capacity at 298.15 K (cal/mol K): 38.804
Atomization energy at 0 K (kcal/mol): -1826.4007125131
Atomization energy at 298.15 K (kcal/mol): -1836.9058406821
Atomization enthalpy at 298.15 K (kcal/mol): -1847.5747487
Atomization free energy at 298.15 K (kcal/mol): -1698.3882490041