Molecule SMILES: CC1(C)C2CCOCC12
Rotational constants A, B, C (GHz): 2.80658, 1.32192, 1.23303
Dipole moment mu (Debye): 1.2194
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1177.4437
Zero-point vibrational energy (Hartree): 0.207115
Internal energy at 0 K (Hartree): -388.29185
Internal energy at 298.15 K (Hartree): -388.282997
Enthalpy at 298.15 K (Hartree): -388.282053
Free energy at 298.15 K (Hartree): -388.32461
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2164.4498509571
Atomization energy at 298.15 K (kcal/mol): -2179.3362469641
Atomization enthalpy at 298.15 K (kcal/mol): -2192.377139002
Atomization free energy at 298.15 K (kcal/mol): -2009.0102240761