Molecule SMILES: CCC1C(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.38646, 1.15465, 0.9571
Dipole moment mu (Debye): 0.099
Isotropic polarizability alpha (Bohr^3): 95.23
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1441.9877
Zero-point vibrational energy (Hartree): 0.251257
Internal energy at 0 K (Hartree): -353.560387
Internal energy at 298.15 K (Hartree): -353.549444
Enthalpy at 298.15 K (Hartree): -353.5485
Free energy at 298.15 K (Hartree): -353.595521
Heat capacity at 298.15 K (cal/mol K): 41.823
Atomization energy at 0 K (kcal/mol): -2468.949848225
Atomization energy at 298.15 K (kcal/mol): -2486.0795889071
Atomization enthalpy at 298.15 K (kcal/mol): -2501.492464965
Atomization free energy at 298.15 K (kcal/mol): -2288.5140278381