Molecule SMILES: CCC(C)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.23577, 1.04875, 0.85228
Dipole moment mu (Debye): 0.1323
Isotropic polarizability alpha (Bohr^3): 96.19
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1564.5009
Zero-point vibrational energy (Hartree): 0.250292
Internal energy at 0 K (Hartree): -353.558764
Internal energy at 298.15 K (Hartree): -353.547169
Enthalpy at 298.15 K (Hartree): -353.546225
Free energy at 298.15 K (Hartree): -353.595369
Heat capacity at 298.15 K (cal/mol K): 42.829
Atomization energy at 0 K (kcal/mol): -2467.931401118
Atomization energy at 298.15 K (kcal/mol): -2484.6520059321
Atomization enthalpy at 298.15 K (kcal/mol): -2500.06488199
Atomization free energy at 298.15 K (kcal/mol): -2288.4186464701