Molecule SMILES: CCC1C2CC1C2CC
Rotational constants A, B, C (GHz): 2.65109, 1.01368, 0.86253
Dipole moment mu (Debye): 0.1382
Isotropic polarizability alpha (Bohr^3): 93.94
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3787
Electronic spatial extent r2 (Bohr^2): 1525.2861
Zero-point vibrational energy (Hartree): 0.229405
Internal energy at 0 K (Hartree): -352.311591
Internal energy at 298.15 K (Hartree): -352.301917
Enthalpy at 298.15 K (Hartree): -352.300973
Free energy at 298.15 K (Hartree): -352.346601
Heat capacity at 298.15 K (cal/mol K): 37.087
Atomization energy at 0 K (kcal/mol): -2313.1707389751
Atomization energy at 298.15 K (kcal/mol): -2329.3196830901
Atomization enthalpy at 298.15 K (kcal/mol): -2343.546567138
Atomization free energy at 298.15 K (kcal/mol): -2146.0280692441