Molecule SMILES: CC(C)(C)OC1CCC1
Rotational constants A, B, C (GHz): 3.15247, 0.93789, 0.88533
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1507.8528
Zero-point vibrational energy (Hartree): 0.226414
Internal energy at 0 K (Hartree): -389.488079
Internal energy at 298.15 K (Hartree): -389.477485
Enthalpy at 298.15 K (Hartree): -389.476541
Free energy at 298.15 K (Hartree): -389.523693
Heat capacity at 298.15 K (cal/mol K): 40.257
Atomization energy at 0 K (kcal/mol): -2287.2426946041
Atomization energy at 298.15 K (kcal/mol): -2302.8137029301
Atomization enthalpy at 298.15 K (kcal/mol): -2317.040586978
Atomization free energy at 298.15 K (kcal/mol): -2120.223016637