Molecule SMILES: CC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.53301, 2.84755, 2.4591
Dipole moment mu (Debye): 1.4706
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 641.9353
Zero-point vibrational energy (Hartree): 0.149911
Internal energy at 0 K (Hartree): -309.705795
Internal energy at 298.15 K (Hartree): -309.699753
Enthalpy at 298.15 K (Hartree): -309.698809
Free energy at 298.15 K (Hartree): -309.73513
Heat capacity at 298.15 K (cal/mol K): 24.537
Atomization energy at 0 K (kcal/mol): -1605.0764056861
Atomization energy at 298.15 K (kcal/mol): -1616.39415801
Atomization enthalpy at 298.15 K (kcal/mol): -1625.878329036
Atomization free energy at 298.15 K (kcal/mol): -1492.4837208341