Molecule SMILES: CC(C)(C)OCC1CC1
Rotational constants A, B, C (GHz): 3.3553, 0.77382, 0.75505
Dipole moment mu (Debye): 0.9127
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1710.3673
Zero-point vibrational energy (Hartree): 0.225748
Internal energy at 0 K (Hartree): -389.481496
Internal energy at 298.15 K (Hartree): -389.470377
Enthalpy at 298.15 K (Hartree): -389.469432
Free energy at 298.15 K (Hartree): -389.519076
Heat capacity at 298.15 K (cal/mol K): 41.163
Atomization energy at 0 K (kcal/mol): -2283.111802857
Atomization energy at 298.15 K (kcal/mol): -2298.353368958
Atomization enthalpy at 298.15 K (kcal/mol): -2312.579625497
Atomization free energy at 298.15 K (kcal/mol): -2117.325807584