Molecule SMILES: CC#CCC(O)C1CO1
Rotational constants A, B, C (GHz): 5.77094, 0.64259, 0.61462
Dipole moment mu (Debye): 1.3961
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1838.0189
Zero-point vibrational energy (Hartree): 0.156514
Internal energy at 0 K (Hartree): -422.976982
Internal energy at 298.15 K (Hartree): -422.966686
Enthalpy at 298.15 K (Hartree): -422.965742
Free energy at 298.15 K (Hartree): -423.014906
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1830.8767342101
Atomization energy at 298.15 K (kcal/mol): -1841.302796245
Atomization enthalpy at 298.15 K (kcal/mol): -1851.971704263
Atomization free energy at 298.15 K (kcal/mol): -1705.1634636771