Molecule SMILES: CC1OC1C(C)(C)C
Rotational constants A, B, C (GHz): 3.02527, 1.49137, 1.35713
Dipole moment mu (Debye): 1.6819
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1076.4398
Zero-point vibrational energy (Hartree): 0.197588
Internal energy at 0 K (Hartree): -350.196555
Internal energy at 298.15 K (Hartree): -350.186809
Enthalpy at 298.15 K (Hartree): -350.185865
Free energy at 298.15 K (Hartree): -350.230462
Heat capacity at 298.15 K (cal/mol K): 36.548
Atomization energy at 0 K (kcal/mol): -2008.49943175
Atomization energy at 298.15 K (kcal/mol): -2021.936281967
Atomization enthalpy at 298.15 K (kcal/mol): -2034.384805509
Atomization free energy at 298.15 K (kcal/mol): -1862.906676097