Molecule SMILES: C1CC2CCC1CCC2
Rotational constants A, B, C (GHz): 1.95214, 1.85585, 1.592
Dipole moment mu (Debye): 0.0655
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1074.7019
Zero-point vibrational energy (Hartree): 0.235094
Internal energy at 0 K (Hartree): -352.390339
Internal energy at 298.15 K (Hartree): -352.382412
Enthalpy at 298.15 K (Hartree): -352.381468
Free energy at 298.15 K (Hartree): -352.422868
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -2362.585817707
Atomization energy at 298.15 K (kcal/mol): -2379.8310200451
Atomization enthalpy at 298.15 K (kcal/mol): -2394.057904093
Atomization free energy at 298.15 K (kcal/mol): -2193.8862981471