Molecule SMILES: CCC12CC1CC(C)C2
Rotational constants A, B, C (GHz): 2.91808, 1.12631, 0.99524
Dipole moment mu (Debye): 0.268
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1373.0476
Zero-point vibrational energy (Hartree): 0.229947
Internal energy at 0 K (Hartree): -352.370777
Internal energy at 298.15 K (Hartree): -352.36121
Enthalpy at 298.15 K (Hartree): -352.360266
Free energy at 298.15 K (Hartree): -352.404806
Heat capacity at 298.15 K (cal/mol K): 37.41
Atomization energy at 0 K (kcal/mol): -2350.310486649
Atomization energy at 298.15 K (kcal/mol): -2366.5265742271
Atomization enthalpy at 298.15 K (kcal/mol): -2380.753458275
Atomization free energy at 298.15 K (kcal/mol): -2182.5522305891