Molecule SMILES: CC1C2CC(C2)C=C1C
Rotational constants A, B, C (GHz): 2.47835, 1.6382, 1.22557
Dipole moment mu (Debye): 0.2467
Isotropic polarizability alpha (Bohr^3): 90.92
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1141.1735
Zero-point vibrational energy (Hartree): 0.207673
Internal energy at 0 K (Hartree): -351.164864
Internal energy at 298.15 K (Hartree): -351.156464
Enthalpy at 298.15 K (Hartree): -351.15552
Free energy at 298.15 K (Hartree): -351.197184
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -2221.4408458461
Atomization energy at 298.15 K (kcal/mol): -2236.6121309391
Atomization enthalpy at 298.15 K (kcal/mol): -2249.653022977
Atomization free energy at 298.15 K (kcal/mol): -2065.9811386771