Molecule SMILES: CC1(CC=CC1)C1CC1
Rotational constants A, B, C (GHz): 2.81034, 1.2148, 1.19275
Dipole moment mu (Debye): 0.0874
Isotropic polarizability alpha (Bohr^3): 89.66
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1218.9123
Zero-point vibrational energy (Hartree): 0.20645
Internal energy at 0 K (Hartree): -351.156339
Internal energy at 298.15 K (Hartree): -351.147468
Enthalpy at 298.15 K (Hartree): -351.146524
Free energy at 298.15 K (Hartree): -351.189864
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -2216.091331621
Atomization energy at 298.15 K (kcal/mol): -2230.9670599751
Atomization enthalpy at 298.15 K (kcal/mol): -2244.007952013
Atomization free energy at 298.15 K (kcal/mol): -2061.3877727971