Molecule SMILES: CCCC(C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.00565, 1.06182, 0.93788
Dipole moment mu (Debye): 3.6045
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1429.0978
Zero-point vibrational energy (Hartree): 0.178014
Internal energy at 0 K (Hartree): -424.25019
Internal energy at 298.15 K (Hartree): -424.239161
Enthalpy at 298.15 K (Hartree): -424.238217
Free energy at 298.15 K (Hartree): -424.287161
Heat capacity at 298.15 K (cal/mol K): 38.251
Atomization energy at 0 K (kcal/mol): -2001.974593168
Atomization energy at 298.15 K (kcal/mol): -2013.7177965941
Atomization enthalpy at 298.15 K (kcal/mol): -2025.5726966221
Atomization free energy at 298.15 K (kcal/mol): -1862.2923447861