Molecule SMILES: C(CC#CCCO)CO
Rotational constants A, B, C (GHz): 4.92107, 0.40197, 0.38019
Dipole moment mu (Debye): 1.8949
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 2792.9859
Zero-point vibrational energy (Hartree): 0.179821
Internal energy at 0 K (Hartree): -424.190546
Internal energy at 298.15 K (Hartree): -424.178942
Enthalpy at 298.15 K (Hartree): -424.177998
Free energy at 298.15 K (Hartree): -424.231393
Heat capacity at 298.15 K (cal/mol K): 38.924
Atomization energy at 0 K (kcal/mol): -1964.5474463721
Atomization energy at 298.15 K (kcal/mol): -1975.929832123
Atomization enthalpy at 298.15 K (kcal/mol): -1987.784732151
Atomization free energy at 298.15 K (kcal/mol): -1827.2974228741