Molecule SMILES: CCC(CC)C1CC1C
Rotational constants A, B, C (GHz): 2.1016, 1.02225, 0.85038
Dipole moment mu (Debye): 0.1
Isotropic polarizability alpha (Bohr^3): 96.16
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1591.2116
Zero-point vibrational energy (Hartree): 0.25082
Internal energy at 0 K (Hartree): -353.556838
Internal energy at 298.15 K (Hartree): -353.545512
Enthalpy at 298.15 K (Hartree): -353.544568
Free energy at 298.15 K (Hartree): -353.593474
Heat capacity at 298.15 K (cal/mol K): 42.097
Atomization energy at 0 K (kcal/mol): -2466.7228187841
Atomization energy at 298.15 K (kcal/mol): -2483.6122235191
Atomization enthalpy at 298.15 K (kcal/mol): -2499.025099577
Atomization free energy at 298.15 K (kcal/mol): -2287.2295169151