Molecule SMILES: C1CC1C2CC3(C2)CC3
Rotational constants A, B, C (GHz): 5.12992, 0.80643, 0.76984
Dipole moment mu (Debye): 0.1519
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1584.9846
Zero-point vibrational energy (Hartree): 0.206343
Internal energy at 0 K (Hartree): -351.118014
Internal energy at 298.15 K (Hartree): -351.109205
Enthalpy at 298.15 K (Hartree): -351.10826
Free energy at 298.15 K (Hartree): -351.151917
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -2192.0420491961
Atomization energy at 298.15 K (kcal/mol): -2206.9566831081
Atomization enthalpy at 298.15 K (kcal/mol): -2219.996947637
Atomization free energy at 298.15 K (kcal/mol): -2037.5756887741