Molecule SMILES: CC12CC3(C)OC1C3O2
Rotational constants A, B, C (GHz): 3.32776, 1.47636, 1.4726
Dipole moment mu (Debye): 0.4775
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1007.1227
Zero-point vibrational energy (Hartree): 0.158519
Internal energy at 0 K (Hartree): -422.991531
Internal energy at 298.15 K (Hartree): -422.983793
Enthalpy at 298.15 K (Hartree): -422.982849
Free energy at 298.15 K (Hartree): -423.023133
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1840.0063626511
Atomization energy at 298.15 K (kcal/mol): -1852.0375927081
Atomization enthalpy at 298.15 K (kcal/mol): -1862.706500726
Atomization free energy at 298.15 K (kcal/mol): -1710.32598022