Molecule SMILES: CC12CC(O1)C21CC1
Rotational constants A, B, C (GHz): 3.18527, 2.064, 1.76557
Dipole moment mu (Debye): 1.7941
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 847.1289
Zero-point vibrational energy (Hartree): 0.152697
Internal energy at 0 K (Hartree): -347.720761
Internal energy at 298.15 K (Hartree): -347.713382
Enthalpy at 298.15 K (Hartree): -347.712438
Free energy at 298.15 K (Hartree): -347.751886
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1710.619654432
Atomization energy at 298.15 K (kcal/mol): -1721.9876074761
Atomization enthalpy at 298.15 K (kcal/mol): -1732.064146998
Atomization free energy at 298.15 K (kcal/mol): -1590.0230922851