Molecule SMILES: CCC(C)(OC)C(C)=O
Rotational constants A, B, C (GHz): 1.84958, 1.38266, 1.22022
Dipole moment mu (Debye): 2.5949
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1254.5252
Zero-point vibrational energy (Hartree): 0.201017
Internal energy at 0 K (Hartree): -425.445893
Internal energy at 298.15 K (Hartree): -425.434344
Enthalpy at 298.15 K (Hartree): -425.4334
Free energy at 298.15 K (Hartree): -425.482701
Heat capacity at 298.15 K (cal/mol K): 41.306
Atomization energy at 0 K (kcal/mol): -2124.4373670811
Atomization energy at 298.15 K (kcal/mol): -2137.631371315
Atomization enthalpy at 298.15 K (kcal/mol): -2150.6722633531
Atomization free energy at 298.15 K (kcal/mol): -1971.28187296