Molecule SMILES: CCOC(C)C1CC1C
Rotational constants A, B, C (GHz): 2.00888, 1.16929, 0.86145
Dipole moment mu (Debye): 1.0751
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1508.8171
Zero-point vibrational energy (Hartree): 0.226663
Internal energy at 0 K (Hartree): -389.480654
Internal energy at 298.15 K (Hartree): -389.469536
Enthalpy at 298.15 K (Hartree): -389.468592
Free energy at 298.15 K (Hartree): -389.517464
Heat capacity at 298.15 K (cal/mol K): 40.517
Atomization energy at 0 K (kcal/mol): -2282.5834402791
Atomization energy at 298.15 K (kcal/mol): -2297.825633889
Atomization enthalpy at 298.15 K (kcal/mol): -2312.052517937
Atomization free energy at 298.15 K (kcal/mol): -2116.314263076