Molecule SMILES: CCC(CO)(C#C)C#C
Rotational constants A, B, C (GHz): 1.79261, 1.40763, 1.17286
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1222.6023
Zero-point vibrational energy (Hartree): 0.154347
Internal energy at 0 K (Hartree): -385.810854
Internal energy at 298.15 K (Hartree): -385.799915
Enthalpy at 298.15 K (Hartree): -385.798971
Free energy at 298.15 K (Hartree): -385.846344
Heat capacity at 298.15 K (cal/mol K): 39.554
Atomization energy at 0 K (kcal/mol): -1863.3057718211
Atomization energy at 298.15 K (kcal/mol): -1873.3289730781
Atomization enthalpy at 298.15 K (kcal/mol): -1883.997881096
Atomization free energy at 298.15 K (kcal/mol): -1736.321168054