Molecule SMILES: CC(=O)CC#CCO
Rotational constants A, B, C (GHz): 7.24524, 0.71329, 0.67055
Dipole moment mu (Debye): 1.4808
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1642.6127
Zero-point vibrational energy (Hartree): 0.126325
Internal energy at 0 K (Hartree): -383.720626
Internal energy at 298.15 K (Hartree): -383.71064
Enthalpy at 298.15 K (Hartree): -383.709695
Free energy at 298.15 K (Hartree): -383.758488
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1574.201707868
Atomization energy at 298.15 K (kcal/mol): -1582.156011952
Atomization enthalpy at 298.15 K (kcal/mol): -1591.045931955
Atomization free energy at 298.15 K (kcal/mol): -1470.947611954