Molecule SMILES: CC(CCCC=O)C=O
Rotational constants A, B, C (GHz): 4.50026, 0.5231, 0.48901
Dipole moment mu (Debye): 0.7687
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 2170.2974
Zero-point vibrational energy (Hartree): 0.178413
Internal energy at 0 K (Hartree): -424.250868
Internal energy at 298.15 K (Hartree): -424.23977
Enthalpy at 298.15 K (Hartree): -424.238826
Free energy at 298.15 K (Hartree): -424.289637
Heat capacity at 298.15 K (cal/mol K): 37.234
Atomization energy at 0 K (kcal/mol): -2002.4000442701
Atomization energy at 298.15 K (kcal/mol): -2014.0999495751
Atomization enthalpy at 298.15 K (kcal/mol): -2025.9548496031
Atomization free energy at 298.15 K (kcal/mol): -1863.8460570701