Molecule SMILES: CCC1CC(C1)(C)C
Rotational constants A, B, C (GHz): 4.12582, 1.08162, 1.06056
Dipole moment mu (Debye): 0.06
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3577
Electronic spatial extent r2 (Bohr^2): 1302.6631
Zero-point vibrational energy (Hartree): 0.222361
Internal energy at 0 K (Hartree): -314.279454
Internal energy at 298.15 K (Hartree): -314.269867
Enthalpy at 298.15 K (Hartree): -314.268922
Free energy at 298.15 K (Hartree): -314.313267
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -2196.85253319
Atomization energy at 298.15 K (kcal/mol): -2212.166890335
Atomization enthalpy at 298.15 K (kcal/mol): -2225.800778378
Atomization free energy at 298.15 K (kcal/mol): -2038.085853591