Molecule SMILES: CC1(C)C2CC=CC12
Rotational constants A, B, C (GHz): 3.73192, 1.70934, 1.68945
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 910.6722
Zero-point vibrational energy (Hartree): 0.177632
Internal energy at 0 K (Hartree): -311.875653
Internal energy at 298.15 K (Hartree): -311.867947
Enthalpy at 298.15 K (Hartree): -311.867003
Free energy at 298.15 K (Hartree): -311.90686
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1944.149011309
Atomization energy at 298.15 K (kcal/mol): -1957.0895019071
Atomization enthalpy at 298.15 K (kcal/mol): -1968.352033439
Atomization free energy at 298.15 K (kcal/mol): -1810.4889668