Molecule SMILES: CC12CC1CC2(C)C
Rotational constants A, B, C (GHz): 2.61968, 2.03284, 1.72816
Dipole moment mu (Debye): 0.2841
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 937.8001
Zero-point vibrational energy (Hartree): 0.199433
Internal energy at 0 K (Hartree): -313.056042
Internal energy at 298.15 K (Hartree): -313.047415
Enthalpy at 298.15 K (Hartree): -313.046471
Free energy at 298.15 K (Hartree): -313.088012
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -2057.002112396
Atomization energy at 298.15 K (kcal/mol): -2071.1417726931
Atomization enthalpy at 298.15 K (kcal/mol): -2083.590296235
Atomization free energy at 298.15 K (kcal/mol): -1910.449895482