Molecule SMILES: CC12CC3C1CCCC23
Rotational constants A, B, C (GHz): 2.56296, 1.57657, 1.50813
Dipole moment mu (Debye): 0.251
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3606
Electronic spatial extent r2 (Bohr^2): 1065.827
Zero-point vibrational energy (Hartree): 0.209032
Internal energy at 0 K (Hartree): -351.136966
Internal energy at 298.15 K (Hartree): -351.12923
Enthalpy at 298.15 K (Hartree): -351.128286
Free energy at 298.15 K (Hartree): -351.168594
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -2203.934599764
Atomization energy at 298.15 K (kcal/mol): -2219.5225508331
Atomization enthalpy at 298.15 K (kcal/mol): -2232.563442871
Atomization free energy at 298.15 K (kcal/mol): -2048.040656367