Molecule SMILES: CCC(C=O)C(C)(C)O
Rotational constants A, B, C (GHz): 1.84175, 1.31895, 0.96111
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1369.9862
Zero-point vibrational energy (Hartree): 0.201084
Internal energy at 0 K (Hartree): -425.445952
Internal energy at 298.15 K (Hartree): -425.434508
Enthalpy at 298.15 K (Hartree): -425.433564
Free energy at 298.15 K (Hartree): -425.482876
Heat capacity at 298.15 K (cal/mol K): 41.495
Atomization energy at 0 K (kcal/mol): -2124.474390112
Atomization energy at 298.15 K (kcal/mol): -2137.734282791
Atomization enthalpy at 298.15 K (kcal/mol): -2150.775174829
Atomization free energy at 298.15 K (kcal/mol): -1971.391687035