Molecule SMILES: CCCC(O)(CC)C=O
Rotational constants A, B, C (GHz): 2.27366, 0.96954, 0.84924
Dipole moment mu (Debye): 2.9716
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1538.8357
Zero-point vibrational energy (Hartree): 0.201431
Internal energy at 0 K (Hartree): -425.445215
Internal energy at 298.15 K (Hartree): -425.433612
Enthalpy at 298.15 K (Hartree): -425.432667
Free energy at 298.15 K (Hartree): -425.482508
Heat capacity at 298.15 K (cal/mol K): 41.065
Atomization energy at 0 K (kcal/mol): -2124.0119159791
Atomization energy at 298.15 K (kcal/mol): -2137.172034727
Atomization enthalpy at 298.15 K (kcal/mol): -2150.212299256
Atomization free energy at 298.15 K (kcal/mol): -1971.160763723