Molecule SMILES: CC(O)(CC=O)CC#C
Rotational constants A, B, C (GHz): 4.33452, 0.80445, 0.80216
Dipole moment mu (Debye): 3.2063
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1467.6668
Zero-point vibrational energy (Hartree): 0.154212
Internal energy at 0 K (Hartree): -423.005955
Internal energy at 298.15 K (Hartree): -422.99544
Enthalpy at 298.15 K (Hartree): -422.994495
Free energy at 298.15 K (Hartree): -423.041798
Heat capacity at 298.15 K (cal/mol K): 38.048
Atomization energy at 0 K (kcal/mol): -1849.057552467
Atomization energy at 298.15 K (kcal/mol): -1859.3461900311
Atomization enthalpy at 298.15 K (kcal/mol): -1870.01447054
Atomization free energy at 298.15 K (kcal/mol): -1722.038435705