Molecule SMILES: CCC(C)(O)CC(C)C
Rotational constants A, B, C (GHz): 2.93566, 0.84471, 0.7935
Dipole moment mu (Debye): 1.2101
Isotropic polarizability alpha (Bohr^3): 92.54
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1674.0665
Zero-point vibrational energy (Hartree): 0.248673
Internal energy at 0 K (Hartree): -390.710189
Internal energy at 298.15 K (Hartree): -390.698163
Enthalpy at 298.15 K (Hartree): -390.697218
Free energy at 298.15 K (Hartree): -390.747012
Heat capacity at 298.15 K (cal/mol K): 45.087
Atomization energy at 0 K (kcal/mol): -2426.2760986801
Atomization energy at 298.15 K (kcal/mol): -2442.7256196061
Atomization enthalpy at 298.15 K (kcal/mol): -2458.137868155
Atomization free energy at 298.15 K (kcal/mol): -2246.644117322