Molecule SMILES: CC1CC2C1CC21CC1
Rotational constants A, B, C (GHz): 3.94148, 1.1079, 1.01177
Dipole moment mu (Debye): 0.1342
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 1300.6778
Zero-point vibrational energy (Hartree): 0.206315
Internal energy at 0 K (Hartree): -351.120904
Internal energy at 298.15 K (Hartree): -351.112302
Enthalpy at 298.15 K (Hartree): -351.111358
Free energy at 298.15 K (Hartree): -351.154429
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -2193.855550206
Atomization energy at 298.15 K (kcal/mol): -2208.9000784811
Atomization enthalpy at 298.15 K (kcal/mol): -2221.940970519
Atomization free energy at 298.15 K (kcal/mol): -2039.1519913821