Molecule SMILES: CC12CC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.89642, 2.02152, 1.59598
Dipole moment mu (Debye): 1.7982
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 863.0188
Zero-point vibrational energy (Hartree): 0.152508
Internal energy at 0 K (Hartree): -347.724848
Internal energy at 298.15 K (Hartree): -347.71746
Enthalpy at 298.15 K (Hartree): -347.716516
Free energy at 298.15 K (Hartree): -347.755818
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1713.1842837151
Atomization energy at 298.15 K (kcal/mol): -1724.5465891781
Atomization enthalpy at 298.15 K (kcal/mol): -1734.6231287
Atomization free energy at 298.15 K (kcal/mol): -1592.490457673