Molecule SMILES: CC1C(C)C2CCC12
Rotational constants A, B, C (GHz): 2.6821, 2.10435, 1.60892
Dipole moment mu (Debye): 0.1736
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 942.0269
Zero-point vibrational energy (Hartree): 0.201246
Internal energy at 0 K (Hartree): -313.048603
Internal energy at 298.15 K (Hartree): -313.040445
Enthalpy at 298.15 K (Hartree): -313.039501
Free energy at 298.15 K (Hartree): -313.080983
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -2052.334072945
Atomization energy at 298.15 K (kcal/mol): -2066.768034963
Atomization enthalpy at 298.15 K (kcal/mol): -2079.216558505
Atomization free energy at 298.15 K (kcal/mol): -1906.039134721