Molecule SMILES: CC1(C)C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.31075, 1.69589, 1.4878
Dipole moment mu (Debye): 0.0815
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 981.6095
Zero-point vibrational energy (Hartree): 0.183161
Internal energy at 0 K (Hartree): -349.887605
Internal energy at 298.15 K (Hartree): -349.880135
Enthalpy at 298.15 K (Hartree): -349.879191
Free energy at 298.15 K (Hartree): -349.918752
Heat capacity at 298.15 K (cal/mol K): 31.657
Atomization energy at 0 K (kcal/mol): -2047.8009479291
Atomization energy at 298.15 K (kcal/mol): -2061.7787109041
Atomization enthalpy at 298.15 K (kcal/mol): -2073.633610932
Atomization free energy at 298.15 K (kcal/mol): -1904.976134475