Molecule SMILES: CC#CCOCCC=O
Rotational constants A, B, C (GHz): 8.86505, 0.4204, 0.4088
Dipole moment mu (Debye): 3.1552
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 2584.7068
Zero-point vibrational energy (Hartree): 0.154652
Internal energy at 0 K (Hartree): -422.995926
Internal energy at 298.15 K (Hartree): -422.984687
Enthalpy at 298.15 K (Hartree): -422.983743
Free energy at 298.15 K (Hartree): -423.035845
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -1842.7642647061
Atomization energy at 298.15 K (kcal/mol): -1852.598585754
Atomization enthalpy at 298.15 K (kcal/mol): -1863.267493772
Atomization free energy at 298.15 K (kcal/mol): -1718.302874628