Molecule SMILES: CCC(CC=O)CC=O
Rotational constants A, B, C (GHz): 3.20759, 0.7998, 0.69953
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1609.4159
Zero-point vibrational energy (Hartree): 0.178739
Internal energy at 0 K (Hartree): -424.24829
Internal energy at 298.15 K (Hartree): -424.23749
Enthalpy at 298.15 K (Hartree): -424.236546
Free energy at 298.15 K (Hartree): -424.285986
Heat capacity at 298.15 K (cal/mol K): 36.996
Atomization energy at 0 K (kcal/mol): -2000.7823260681
Atomization energy at 298.15 K (kcal/mol): -2012.669229055
Atomization enthalpy at 298.15 K (kcal/mol): -2024.524129083
Atomization free energy at 298.15 K (kcal/mol): -1861.555021711