Molecule SMILES: CCC#CC(O)CO
Rotational constants A, B, C (GHz): 4.84712, 0.7815, 0.69566
Dipole moment mu (Debye): 3.0653
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1617.1904
Zero-point vibrational energy (Hartree): 0.151766
Internal energy at 0 K (Hartree): -384.909572
Internal energy at 298.15 K (Hartree): -384.899741
Enthalpy at 298.15 K (Hartree): -384.898797
Free energy at 298.15 K (Hartree): -384.946365
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1692.4244034681
Atomization energy at 298.15 K (kcal/mol): -1702.2530769351
Atomization enthalpy at 298.15 K (kcal/mol): -1712.329616457
Atomization free energy at 298.15 K (kcal/mol): -1575.1285386611