Molecule SMILES: CCCC(=O)C(C)OC
Rotational constants A, B, C (GHz): 2.57521, 0.85547, 0.67411
Dipole moment mu (Debye): 2.5115
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1764.4257
Zero-point vibrational energy (Hartree): 0.201633
Internal energy at 0 K (Hartree): -425.445264
Internal energy at 298.15 K (Hartree): -425.43372
Enthalpy at 298.15 K (Hartree): -425.432775
Free energy at 298.15 K (Hartree): -425.483463
Heat capacity at 298.15 K (cal/mol K): 40.089
Atomization energy at 0 K (kcal/mol): -2124.0426639201
Atomization energy at 298.15 K (kcal/mol): -2137.239805699
Atomization enthalpy at 298.15 K (kcal/mol): -2150.280070228
Atomization free energy at 298.15 K (kcal/mol): -1971.760034818