Molecule SMILES: C1C2CC3CC4C1C2C34
Rotational constants A, B, C (GHz): 2.56396, 2.25951, 1.83914
Dipole moment mu (Debye): 0.1686
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 880.963
Zero-point vibrational energy (Hartree): 0.187368
Internal energy at 0 K (Hartree): -349.928821
Internal energy at 298.15 K (Hartree): -349.922766
Enthalpy at 298.15 K (Hartree): -349.921822
Free energy at 298.15 K (Hartree): -349.95869
Heat capacity at 298.15 K (cal/mol K): 27.512
Atomization energy at 0 K (kcal/mol): -2073.6643588731
Atomization energy at 298.15 K (kcal/mol): -2088.5300470831
Atomization enthalpy at 298.15 K (kcal/mol): -2100.384947111
Atomization free energy at 298.15 K (kcal/mol): -1930.037588917