Molecule SMILES: C1CC1C1C2CC1CC2
Rotational constants A, B, C (GHz): 3.66647, 1.07773, 1.05209
Dipole moment mu (Debye): 0.1075
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3498
Electronic spatial extent r2 (Bohr^2): 1292.2821
Zero-point vibrational energy (Hartree): 0.20891
Internal energy at 0 K (Hartree): -351.132863
Internal energy at 298.15 K (Hartree): -351.125022
Enthalpy at 298.15 K (Hartree): -351.124078
Free energy at 298.15 K (Hartree): -351.165446
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -2201.359930337
Atomization energy at 298.15 K (kcal/mol): -2216.8819929611
Atomization enthalpy at 298.15 K (kcal/mol): -2229.922884999
Atomization free energy at 298.15 K (kcal/mol): -2046.065258035