Molecule SMILES: CC1CC(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.19661, 1.33191, 1.0521
Dipole moment mu (Debye): 0.2186
Isotropic polarizability alpha (Bohr^3): 94.69
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 1351.2999
Zero-point vibrational energy (Hartree): 0.252378
Internal energy at 0 K (Hartree): -353.585554
Internal energy at 298.15 K (Hartree): -353.575084
Enthalpy at 298.15 K (Hartree): -353.57414
Free energy at 298.15 K (Hartree): -353.620128
Heat capacity at 298.15 K (cal/mol K): 40.962
Atomization energy at 0 K (kcal/mol): -2484.742367228
Atomization energy at 298.15 K (kcal/mol): -2502.1689196671
Atomization enthalpy at 298.15 K (kcal/mol): -2517.581795725
Atomization free energy at 298.15 K (kcal/mol): -2303.9551418011