Molecule SMILES: CC12CC1OCC2(C)C
Rotational constants A, B, C (GHz): 2.01439, 1.80622, 1.41123
Dipole moment mu (Debye): 1.4711
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1093.9071
Zero-point vibrational energy (Hartree): 0.205236
Internal energy at 0 K (Hartree): -388.289762
Internal energy at 298.15 K (Hartree): -388.280529
Enthalpy at 298.15 K (Hartree): -388.279585
Free energy at 298.15 K (Hartree): -388.322649
Heat capacity at 298.15 K (cal/mol K): 36.916
Atomization energy at 0 K (kcal/mol): -2163.139612165
Atomization energy at 298.15 K (kcal/mol): -2177.7875547521
Atomization enthalpy at 298.15 K (kcal/mol): -2190.82844679
Atomization free energy at 298.15 K (kcal/mol): -2007.7796789271