Molecule SMILES: CC1CC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.16196, 1.20107, 1.0803
Dipole moment mu (Debye): 0.2245
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3459
Electronic spatial extent r2 (Bohr^2): 1252.2362
Zero-point vibrational energy (Hartree): 0.207021
Internal energy at 0 K (Hartree): -351.09642
Internal energy at 298.15 K (Hartree): -351.087918
Enthalpy at 298.15 K (Hartree): -351.086974
Free energy at 298.15 K (Hartree): -351.130023
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -2178.4916198501
Atomization energy at 298.15 K (kcal/mol): -2193.5988990251
Atomization enthalpy at 298.15 K (kcal/mol): -2206.639791063
Atomization free energy at 298.15 K (kcal/mol): -2023.8370067281