Molecule SMILES: CC1CC11COC1(C)C
Rotational constants A, B, C (GHz): 2.55832, 1.23726, 1.19795
Dipole moment mu (Debye): 1.7455
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1239.9689
Zero-point vibrational energy (Hartree): 0.203238
Internal energy at 0 K (Hartree): -388.273793
Internal energy at 298.15 K (Hartree): -388.263759
Enthalpy at 298.15 K (Hartree): -388.262815
Free energy at 298.15 K (Hartree): -388.308222
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -2153.1189209441
Atomization energy at 298.15 K (kcal/mol): -2167.2642288221
Atomization enthalpy at 298.15 K (kcal/mol): -2180.30512086
Atomization free energy at 298.15 K (kcal/mol): -1998.7266065841