Molecule SMILES: CC1CC2CCC12C
Rotational constants A, B, C (GHz): 2.60624, 2.02151, 1.66111
Dipole moment mu (Debye): 0.1664
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 951.9178
Zero-point vibrational energy (Hartree): 0.200286
Internal energy at 0 K (Hartree): -313.056242
Internal energy at 298.15 K (Hartree): -313.047865
Enthalpy at 298.15 K (Hartree): -313.046921
Free energy at 298.15 K (Hartree): -313.088666
Heat capacity at 298.15 K (cal/mol K): 32.776
Atomization energy at 0 K (kcal/mol): -2057.127614196
Atomization energy at 298.15 K (kcal/mol): -2071.4241517431
Atomization enthalpy at 298.15 K (kcal/mol): -2083.872675285
Atomization free energy at 298.15 K (kcal/mol): -1910.860286368