Molecule SMILES: CC12CC1(C)C1OC1C2
Rotational constants A, B, C (GHz): 2.34587, 1.79494, 1.37356
Dipole moment mu (Debye): 1.7086
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1048.6307
Zero-point vibrational energy (Hartree): 0.182489
Internal energy at 0 K (Hartree): -387.083413
Internal energy at 298.15 K (Hartree): -387.07499
Enthalpy at 298.15 K (Hartree): -387.074046
Free energy at 298.15 K (Hartree): -387.115708
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -2033.9963774381
Atomization energy at 298.15 K (kcal/mol): -2047.3754968271
Atomization enthalpy at 298.15 K (kcal/mol): -2059.230396855
Atomization free energy at 298.15 K (kcal/mol): -1891.6359206441