Molecule SMILES: CC12C3C1C1(C)CC3C21
Rotational constants A, B, C (GHz): 2.86778, 1.72123, 1.36933
Dipole moment mu (Debye): 0.285
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1041.5953
Zero-point vibrational energy (Hartree): 0.182889
Internal energy at 0 K (Hartree): -349.897022
Internal energy at 298.15 K (Hartree): -349.889231
Enthalpy at 298.15 K (Hartree): -349.888287
Free energy at 298.15 K (Hartree): -349.928597
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -2053.710200182
Atomization energy at 298.15 K (kcal/mol): -2067.4865327681
Atomization enthalpy at 298.15 K (kcal/mol): -2079.341432796
Atomization free energy at 298.15 K (kcal/mol): -1911.1539605801