Molecule SMILES: CCC1C2CC(C2)C1C
Rotational constants A, B, C (GHz): 2.30474, 1.44548, 1.09177
Dipole moment mu (Debye): 0.0523
Isotropic polarizability alpha (Bohr^3): 91.86
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3729
Electronic spatial extent r2 (Bohr^2): 1267.7341
Zero-point vibrational energy (Hartree): 0.231176
Internal energy at 0 K (Hartree): -352.355378
Internal energy at 298.15 K (Hartree): -352.346472
Enthalpy at 298.15 K (Hartree): -352.345528
Free energy at 298.15 K (Hartree): -352.388595
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -2340.647475558
Atomization energy at 298.15 K (kcal/mol): -2357.2783465851
Atomization enthalpy at 298.15 K (kcal/mol): -2371.505230633
Atomization free energy at 298.15 K (kcal/mol): -2172.3796821901