Molecule SMILES: CC1OCC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.06861, 1.52757, 1.21504
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1220.2962
Zero-point vibrational energy (Hartree): 0.228296
Internal energy at 0 K (Hartree): -389.509786
Internal energy at 298.15 K (Hartree): -389.499658
Enthalpy at 298.15 K (Hartree): -389.498714
Free energy at 298.15 K (Hartree): -389.544025
Heat capacity at 298.15 K (cal/mol K): 39.593
Atomization energy at 0 K (kcal/mol): -2300.8640324671
Atomization energy at 298.15 K (kcal/mol): -2316.727459987
Atomization enthalpy at 298.15 K (kcal/mol): -2330.954344035
Atomization free energy at 298.15 K (kcal/mol): -2132.981529625