Molecule SMILES: COC(C)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.38976, 0.96892, 0.84319
Dipole moment mu (Debye): 1.0389
Isotropic polarizability alpha (Bohr^3): 92.83
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1594.8583
Zero-point vibrational energy (Hartree): 0.248079
Internal energy at 0 K (Hartree): -390.698109
Internal energy at 298.15 K (Hartree): -390.685957
Enthalpy at 298.15 K (Hartree): -390.685013
Free energy at 298.15 K (Hartree): -390.736136
Heat capacity at 298.15 K (cal/mol K): 44.657
Atomization energy at 0 K (kcal/mol): -2418.69578996
Atomization energy at 298.15 K (kcal/mol): -2435.066244752
Atomization enthalpy at 298.15 K (kcal/mol): -2450.47912081
Atomization free energy at 298.15 K (kcal/mol): -2239.8193294381