Molecule SMILES: CCC(C)(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.19027, 1.17622, 1.13153
Dipole moment mu (Debye): 1.323
Isotropic polarizability alpha (Bohr^3): 91.23
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1362.325
Zero-point vibrational energy (Hartree): 0.248389
Internal energy at 0 K (Hartree): -390.70484
Internal energy at 298.15 K (Hartree): -390.692907
Enthalpy at 298.15 K (Hartree): -390.691963
Free energy at 298.15 K (Hartree): -390.740806
Heat capacity at 298.15 K (cal/mol K): 46.051
Atomization energy at 0 K (kcal/mol): -2422.919553039
Atomization energy at 298.15 K (kcal/mol): -2439.4274323021
Atomization enthalpy at 298.15 K (kcal/mol): -2454.84030836
Atomization free energy at 298.15 K (kcal/mol): -2242.7497964681