Molecule SMILES: CCC(C)(COC)C=O
Rotational constants A, B, C (GHz): 2.55048, 0.99556, 0.88303
Dipole moment mu (Debye): 2.7653
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1481.4297
Zero-point vibrational energy (Hartree): 0.201704
Internal energy at 0 K (Hartree): -425.431619
Internal energy at 298.15 K (Hartree): -425.420142
Enthalpy at 298.15 K (Hartree): -425.419197
Free energy at 298.15 K (Hartree): -425.468691
Heat capacity at 298.15 K (cal/mol K): 40.246
Atomization energy at 0 K (kcal/mol): -2115.4803036151
Atomization energy at 298.15 K (kcal/mol): -2128.7194884971
Atomization enthalpy at 298.15 K (kcal/mol): -2141.759753026
Atomization free energy at 298.15 K (kcal/mol): -1962.49047187