Molecule SMILES: CC(C)C(O)C#CCO
Rotational constants A, B, C (GHz): 3.48335, 0.64342, 0.60878
Dipole moment mu (Debye): 1.3637
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1918.1516
Zero-point vibrational energy (Hartree): 0.179171
Internal energy at 0 K (Hartree): -424.192338
Internal energy at 298.15 K (Hartree): -424.180906
Enthalpy at 298.15 K (Hartree): -424.179962
Free energy at 298.15 K (Hartree): -424.230097
Heat capacity at 298.15 K (cal/mol K): 40.073
Atomization energy at 0 K (kcal/mol): -1965.6719425001
Atomization energy at 298.15 K (kcal/mol): -1977.162259799
Atomization enthalpy at 298.15 K (kcal/mol): -1989.017159827
Atomization free energy at 298.15 K (kcal/mol): -1826.48417121