Molecule SMILES: CC12CC(O1)C1CC21
Rotational constants A, B, C (GHz): 3.47274, 2.39746, 1.93951
Dipole moment mu (Debye): 1.6381
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 774.7378
Zero-point vibrational energy (Hartree): 0.155148
Internal energy at 0 K (Hartree): -347.766445
Internal energy at 298.15 K (Hartree): -347.759996
Enthalpy at 298.15 K (Hartree): -347.759052
Free energy at 298.15 K (Hartree): -347.796456
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1739.286775588
Atomization energy at 298.15 K (kcal/mol): -1751.2383120021
Atomization enthalpy at 298.15 K (kcal/mol): -1761.314851524
Atomization free energy at 298.15 K (kcal/mol): -1617.991168415