Molecule SMILES: CC(C)OCC(C)C=O
Rotational constants A, B, C (GHz): 3.0299, 0.73727, 0.68179
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1779.1064
Zero-point vibrational energy (Hartree): 0.201356
Internal energy at 0 K (Hartree): -425.441781
Internal energy at 298.15 K (Hartree): -425.430316
Enthalpy at 298.15 K (Hartree): -425.429372
Free energy at 298.15 K (Hartree): -425.479851
Heat capacity at 298.15 K (cal/mol K): 39.997
Atomization energy at 0 K (kcal/mol): -2121.8570500731
Atomization energy at 298.15 K (kcal/mol): -2135.103765063
Atomization enthalpy at 298.15 K (kcal/mol): -2148.144657101
Atomization free energy at 298.15 K (kcal/mol): -1969.49347231