Molecule SMILES: CC12C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.77734, 2.36433, 1.95112
Dipole moment mu (Debye): 0.7932
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 808.4765
Zero-point vibrational energy (Hartree): 0.153533
Internal energy at 0 K (Hartree): -347.759089
Internal energy at 298.15 K (Hartree): -347.751589
Enthalpy at 298.15 K (Hartree): -347.750645
Free energy at 298.15 K (Hartree): -347.7903
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1734.6708193841
Atomization energy at 298.15 K (kcal/mol): -1745.9628438391
Atomization enthalpy at 298.15 K (kcal/mol): -1756.039383361
Atomization free energy at 298.15 K (kcal/mol): -1614.1282230111