Molecule SMILES: CCOC(C)(C)C1CC1
Rotational constants A, B, C (GHz): 2.73951, 0.9679, 0.87835
Dipole moment mu (Debye): 0.9374
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1521.0923
Zero-point vibrational energy (Hartree): 0.225937
Internal energy at 0 K (Hartree): -389.478199
Internal energy at 298.15 K (Hartree): -389.467081
Enthalpy at 298.15 K (Hartree): -389.466137
Free energy at 298.15 K (Hartree): -389.515266
Heat capacity at 298.15 K (cal/mol K): 41.229
Atomization energy at 0 K (kcal/mol): -2281.0429056841
Atomization energy at 298.15 K (kcal/mol): -2296.285099294
Atomization enthalpy at 298.15 K (kcal/mol): -2310.511983342
Atomization free energy at 298.15 K (kcal/mol): -2114.934998294