Molecule SMILES: CCC1CC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.36113, 1.10252, 0.96112
Dipole moment mu (Debye): 0.1085
Isotropic polarizability alpha (Bohr^3): 95.81
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1466.6708
Zero-point vibrational energy (Hartree): 0.250489
Internal energy at 0 K (Hartree): -353.565226
Internal energy at 298.15 K (Hartree): -353.554224
Enthalpy at 298.15 K (Hartree): -353.55328
Free energy at 298.15 K (Hartree): -353.600488
Heat capacity at 298.15 K (cal/mol K): 42.251
Atomization energy at 0 K (kcal/mol): -2471.986364276
Atomization energy at 298.15 K (kcal/mol): -2489.0790819271
Atomization enthalpy at 298.15 K (kcal/mol): -2504.491957985
Atomization free energy at 298.15 K (kcal/mol): -2291.630865041