Molecule SMILES: CC1C2CCOCC12C
Rotational constants A, B, C (GHz): 2.05806, 1.61047, 1.38437
Dipole moment mu (Debye): 1.2351
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1131.2578
Zero-point vibrational energy (Hartree): 0.20712
Internal energy at 0 K (Hartree): -388.292267
Internal energy at 298.15 K (Hartree): -388.283322
Enthalpy at 298.15 K (Hartree): -388.282378
Free energy at 298.15 K (Hartree): -388.325151
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -2164.71152221
Atomization energy at 298.15 K (kcal/mol): -2179.5401873891
Atomization enthalpy at 298.15 K (kcal/mol): -2192.581079427
Atomization free energy at 298.15 K (kcal/mol): -2009.3497064451