Molecule SMILES: C1CC2(C1)C1CC=CC21
Rotational constants A, B, C (GHz): 3.55431, 1.26987, 1.23815
Dipole moment mu (Debye): 0.1499
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1132.0039
Zero-point vibrational energy (Hartree): 0.184435
Internal energy at 0 K (Hartree): -349.942106
Internal energy at 298.15 K (Hartree): -349.934408
Enthalpy at 298.15 K (Hartree): -349.933463
Free energy at 298.15 K (Hartree): -349.974371
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -2082.0008159381
Atomization energy at 298.15 K (kcal/mol): -2095.8355068611
Atomization enthalpy at 298.15 K (kcal/mol): -2107.68977938
Atomization free energy at 298.15 K (kcal/mol): -1939.8775575461