Molecule SMILES: CC1COC(C)C(C)C1
Rotational constants A, B, C (GHz): 2.27475, 1.32413, 1.00443
Dipole moment mu (Debye): 1.2402
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1341.0938
Zero-point vibrational energy (Hartree): 0.229544
Internal energy at 0 K (Hartree): -389.516128
Internal energy at 298.15 K (Hartree): -389.506338
Enthalpy at 298.15 K (Hartree): -389.505393
Free energy at 298.15 K (Hartree): -389.549931
Heat capacity at 298.15 K (cal/mol K): 38.391
Atomization energy at 0 K (kcal/mol): -2304.843694545
Atomization energy at 298.15 K (kcal/mol): -2320.9192201071
Atomization enthalpy at 298.15 K (kcal/mol): -2335.145476646
Atomization free energy at 298.15 K (kcal/mol): -2136.687597779