Molecule SMILES: CC12CC1CCC1CC21
Rotational constants A, B, C (GHz): 2.33435, 1.76663, 1.26428
Dipole moment mu (Debye): 0.2626
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1112.3143
Zero-point vibrational energy (Hartree): 0.208505
Internal energy at 0 K (Hartree): -351.149724
Internal energy at 298.15 K (Hartree): -351.141709
Enthalpy at 298.15 K (Hartree): -351.140765
Free energy at 298.15 K (Hartree): -351.18147
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -2211.940359586
Atomization energy at 298.15 K (kcal/mol): -2227.3532356441
Atomization enthalpy at 298.15 K (kcal/mol): -2240.394127682
Atomization free energy at 298.15 K (kcal/mol): -2056.120462251