Molecule SMILES: CC1CC23CC(C2C)C13
Rotational constants A, B, C (GHz): 2.66132, 1.43166, 1.25954
Dipole moment mu (Debye): 0.3458
Isotropic polarizability alpha (Bohr^3): 91.63
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1163.1382
Zero-point vibrational energy (Hartree): 0.206266
Internal energy at 0 K (Hartree): -351.038453
Internal energy at 298.15 K (Hartree): -351.029948
Enthalpy at 298.15 K (Hartree): -351.029004
Free energy at 298.15 K (Hartree): -351.070919
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -2142.116805647
Atomization energy at 298.15 K (kcal/mol): -2157.2222022951
Atomization enthalpy at 298.15 K (kcal/mol): -2170.263094333
Atomization free energy at 298.15 K (kcal/mol): -1986.7487147921