Molecule SMILES: CC12CC1CC1CCC21
Rotational constants A, B, C (GHz): 2.57042, 1.64964, 1.32094
Dipole moment mu (Debye): 0.2503
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1097.0969
Zero-point vibrational energy (Hartree): 0.208284
Internal energy at 0 K (Hartree): -351.151069
Internal energy at 298.15 K (Hartree): -351.14309
Enthalpy at 298.15 K (Hartree): -351.142145
Free energy at 298.15 K (Hartree): -351.182972
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -2212.7843591911
Atomization energy at 298.15 K (kcal/mol): -2228.2198255731
Atomization enthalpy at 298.15 K (kcal/mol): -2241.260090102
Atomization free energy at 298.15 K (kcal/mol): -2057.0629807691