Molecule SMILES: CCC1CC2CCC1C2
Rotational constants A, B, C (GHz): 2.96532, 1.20242, 1.13704
Dipole moment mu (Debye): 0.0865
Isotropic polarizability alpha (Bohr^3): 91.04
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3578
Electronic spatial extent r2 (Bohr^2): 1269.3245
Zero-point vibrational energy (Hartree): 0.233052
Internal energy at 0 K (Hartree): -352.389154
Internal energy at 298.15 K (Hartree): -352.380791
Enthalpy at 298.15 K (Hartree): -352.379846
Free energy at 298.15 K (Hartree): -352.421923
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -2361.8422195421
Atomization energy at 298.15 K (kcal/mol): -2378.8138279561
Atomization enthalpy at 298.15 K (kcal/mol): -2393.040084495
Atomization free energy at 298.15 K (kcal/mol): -2193.2933021421