Molecule SMILES: CC(C)(C#CCO)O
Rotational constants A, B, C (GHz): 4.06219, 0.88228, 0.85538
Dipole moment mu (Debye): 2.1313
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1421.7084
Zero-point vibrational energy (Hartree): 0.149982
Internal energy at 0 K (Hartree): -384.904806
Internal energy at 298.15 K (Hartree): -384.894656
Enthalpy at 298.15 K (Hartree): -384.893712
Free energy at 298.15 K (Hartree): -384.940548
Heat capacity at 298.15 K (cal/mol K): 35.762
Atomization energy at 0 K (kcal/mol): -1689.4336955741
Atomization energy at 298.15 K (kcal/mol): -1699.06219367
Atomization enthalpy at 298.15 K (kcal/mol): -1709.138733192
Atomization free energy at 298.15 K (kcal/mol): -1571.478318808