Molecule SMILES: CC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 5.79088, 1.95367, 1.95357
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.0963
HOMO-LUMO gap (Hartree): 0.3864
Electronic spatial extent r2 (Bohr^2): 782.4631
Zero-point vibrational energy (Hartree): 0.171694
Internal energy at 0 K (Hartree): -273.7519
Internal energy at 298.15 K (Hartree): -273.744793
Enthalpy at 298.15 K (Hartree): -273.743848
Free energy at 298.15 K (Hartree): -273.78222
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1770.34094098
Atomization energy at 298.15 K (kcal/mol): -1782.7681292161
Atomization enthalpy at 298.15 K (kcal/mol): -1793.437664743
Atomization free energy at 298.15 K (kcal/mol): -1645.251414393