Molecule SMILES: CC12CCC(C1)CC=C2
Rotational constants A, B, C (GHz): 2.47851, 1.74462, 1.41162
Dipole moment mu (Debye): 0.2369
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1063.3067
Zero-point vibrational energy (Hartree): 0.209153
Internal energy at 0 K (Hartree): -351.193456
Internal energy at 298.15 K (Hartree): -351.185606
Enthalpy at 298.15 K (Hartree): -351.184662
Free energy at 298.15 K (Hartree): -351.225079
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -2239.3825831741
Atomization energy at 298.15 K (kcal/mol): -2254.8989982171
Atomization enthalpy at 298.15 K (kcal/mol): -2267.939890255
Atomization free energy at 298.15 K (kcal/mol): -2083.4855022321