Molecule SMILES: CC12CC3CCC1C23C
Rotational constants A, B, C (GHz): 2.3075, 1.66359, 1.43551
Dipole moment mu (Debye): 0.2933
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1095.7289
Zero-point vibrational energy (Hartree): 0.20713
Internal energy at 0 K (Hartree): -351.156787
Internal energy at 298.15 K (Hartree): -351.148211
Enthalpy at 298.15 K (Hartree): -351.147267
Free energy at 298.15 K (Hartree): -351.189208
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -2216.3724556531
Atomization energy at 298.15 K (kcal/mol): -2231.4332991621
Atomization enthalpy at 298.15 K (kcal/mol): -2244.4741912
Atomization free energy at 298.15 K (kcal/mol): -2060.9761268931