Molecule SMILES: C1C2C3C2C2CC3CC12
Rotational constants A, B, C (GHz): 2.70472, 2.23622, 1.92696
Dipole moment mu (Debye): 0.1437
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 860.4593
Zero-point vibrational energy (Hartree): 0.189241
Internal energy at 0 K (Hartree): -349.971223
Internal energy at 298.15 K (Hartree): -349.965532
Enthalpy at 298.15 K (Hartree): -349.964588
Free energy at 298.15 K (Hartree): -350.000751
Heat capacity at 298.15 K (cal/mol K): 26.608
Atomization energy at 0 K (kcal/mol): -2100.2719954911
Atomization energy at 298.15 K (kcal/mol): -2115.3660969771
Atomization enthalpy at 298.15 K (kcal/mol): -2127.220997005
Atomization free energy at 298.15 K (kcal/mol): -1956.431244966