Molecule SMILES: CC12CC(CCC1)O2
Rotational constants A, B, C (GHz): 3.45176, 2.111, 1.70288
Dipole moment mu (Debye): 1.588
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 861.0143
Zero-point vibrational energy (Hartree): 0.17917
Internal energy at 0 K (Hartree): -349.012508
Internal energy at 298.15 K (Hartree): -349.005392
Enthalpy at 298.15 K (Hartree): -349.004448
Free energy at 298.15 K (Hartree): -349.043184
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1893.3509027411
Atomization energy at 298.15 K (kcal/mol): -1906.66099614
Atomization enthalpy at 298.15 K (kcal/mol): -1917.923527672
Atomization free energy at 298.15 K (kcal/mol): -1759.1016272811