Molecule SMILES: CCCOCC(C)C
Rotational constants A, B, C (GHz): 5.93659, 0.70119, 0.65575
Dipole moment mu (Debye): 0.7982
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1834.1954
Zero-point vibrational energy (Hartree): 0.220905
Internal energy at 0 K (Hartree): -351.414863
Internal energy at 298.15 K (Hartree): -351.404003
Enthalpy at 298.15 K (Hartree): -351.403059
Free energy at 298.15 K (Hartree): -351.451352
Heat capacity at 298.15 K (cal/mol K): 38.13
Atomization energy at 0 K (kcal/mol): -2145.1470466081
Atomization energy at 298.15 K (kcal/mol): -2159.661957287
Atomization enthalpy at 298.15 K (kcal/mol): -2173.296472839
Atomization free energy at 298.15 K (kcal/mol): -1987.803557421