Molecule SMILES: CC(O)C#CC(C)CO
Rotational constants A, B, C (GHz): 3.44212, 0.61931, 0.55163
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 2025.8201
Zero-point vibrational energy (Hartree): 0.178972
Internal energy at 0 K (Hartree): -424.195444
Internal energy at 298.15 K (Hartree): -424.183841
Enthalpy at 298.15 K (Hartree): -424.182897
Free energy at 298.15 K (Hartree): -424.235072
Heat capacity at 298.15 K (cal/mol K): 40.265
Atomization energy at 0 K (kcal/mol): -1967.6209854541
Atomization energy at 298.15 K (kcal/mol): -1979.0039987141
Atomization enthalpy at 298.15 K (kcal/mol): -1990.858898742
Atomization free energy at 298.15 K (kcal/mol): -1829.606028485