Molecule SMILES: CCC1(C)CC1(C)C
Rotational constants A, B, C (GHz): 3.03237, 1.48358, 1.21817
Dipole moment mu (Debye): 0.1044
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1154.9774
Zero-point vibrational energy (Hartree): 0.221164
Internal energy at 0 K (Hartree): -314.273329
Internal energy at 298.15 K (Hartree): -314.263039
Enthalpy at 298.15 K (Hartree): -314.262095
Free energy at 298.15 K (Hartree): -314.307733
Heat capacity at 298.15 K (cal/mol K): 38.642
Atomization energy at 0 K (kcal/mol): -2193.009040565
Atomization energy at 298.15 K (kcal/mol): -2207.8822588831
Atomization enthalpy at 298.15 K (kcal/mol): -2221.516774435
Atomization free energy at 298.15 K (kcal/mol): -2034.613218785