Molecule SMILES: CC12CC3CCC1C23
Rotational constants A, B, C (GHz): 3.97806, 1.98469, 1.71046
Dipole moment mu (Debye): 0.1874
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 861.6046
Zero-point vibrational energy (Hartree): 0.179579
Internal energy at 0 K (Hartree): -311.862091
Internal energy at 298.15 K (Hartree): -311.855226
Enthalpy at 298.15 K (Hartree): -311.854282
Free energy at 298.15 K (Hartree): -311.892552
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1935.6387342511
Atomization energy at 298.15 K (kcal/mol): -1949.1069599181
Atomization enthalpy at 298.15 K (kcal/mol): -1960.36949145
Atomization free energy at 298.15 K (kcal/mol): -1801.5105680281