Molecule SMILES: CC1C2CC3C(C)C3C12
Rotational constants A, B, C (GHz): 2.24679, 1.66517, 1.31188
Dipole moment mu (Debye): 0.1559
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1120.6553
Zero-point vibrational energy (Hartree): 0.207522
Internal energy at 0 K (Hartree): -351.12019
Internal energy at 298.15 K (Hartree): -351.111487
Enthalpy at 298.15 K (Hartree): -351.110543
Free energy at 298.15 K (Hartree): -351.153354
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2193.40750878
Atomization energy at 298.15 K (kcal/mol): -2208.3886586461
Atomization enthalpy at 298.15 K (kcal/mol): -2221.429550684
Atomization free energy at 298.15 K (kcal/mol): -2038.477419207