Molecule SMILES: COCCC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.67576, 0.64043, 0.60354
Dipole moment mu (Debye): 3.419
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1955.4014
Zero-point vibrational energy (Hartree): 0.201687
Internal energy at 0 K (Hartree): -425.441254
Internal energy at 298.15 K (Hartree): -425.429529
Enthalpy at 298.15 K (Hartree): -425.428585
Free energy at 298.15 K (Hartree): -425.479955
Heat capacity at 298.15 K (cal/mol K): 39.978
Atomization energy at 0 K (kcal/mol): -2121.5263528301
Atomization energy at 298.15 K (kcal/mol): -2134.6099154801
Atomization enthalpy at 298.15 K (kcal/mol): -2147.650807518
Atomization free energy at 298.15 K (kcal/mol): -1969.5587332461