Molecule SMILES: CCC(C)(CC)COC
Rotational constants A, B, C (GHz): 2.2524, 1.00374, 0.86141
Dipole moment mu (Debye): 0.9478
Isotropic polarizability alpha (Bohr^3): 92.74
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1574.2811
Zero-point vibrational energy (Hartree): 0.249231
Internal energy at 0 K (Hartree): -390.693047
Internal energy at 298.15 K (Hartree): -390.680974
Enthalpy at 298.15 K (Hartree): -390.68003
Free energy at 298.15 K (Hartree): -390.7304
Heat capacity at 298.15 K (cal/mol K): 43.858
Atomization energy at 0 K (kcal/mol): -2415.519339402
Atomization energy at 298.15 K (kcal/mol): -2431.9393674051
Atomization enthalpy at 298.15 K (kcal/mol): -2447.352243463
Atomization free energy at 298.15 K (kcal/mol): -2236.219937814