Molecule SMILES: CCC1C2C1C(C)C2C
Rotational constants A, B, C (GHz): 2.82402, 1.05387, 0.92359
Dipole moment mu (Debye): 0.0943
Isotropic polarizability alpha (Bohr^3): 93.13
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1456.9105
Zero-point vibrational energy (Hartree): 0.22865
Internal energy at 0 K (Hartree): -352.337604
Internal energy at 298.15 K (Hartree): -352.327627
Enthalpy at 298.15 K (Hartree): -352.326683
Free energy at 298.15 K (Hartree): -352.372215
Heat capacity at 298.15 K (cal/mol K): 38.455
Atomization energy at 0 K (kcal/mol): -2329.494130592
Atomization energy at 298.15 K (kcal/mol): -2345.4529394801
Atomization enthalpy at 298.15 K (kcal/mol): -2359.679823528
Atomization free energy at 298.15 K (kcal/mol): -2162.10108477