Molecule SMILES: CC12CCC1(C)N1CC21
Rotational constants A, B, C (GHz): 2.05293, 1.88655, 1.59436
Dipole moment mu (Debye): 1.5377
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1032.2265
Zero-point vibrational energy (Hartree): 0.194173
Internal energy at 0 K (Hartree): -367.169353
Internal energy at 298.15 K (Hartree): -367.160759
Enthalpy at 298.15 K (Hartree): -367.159815
Free energy at 298.15 K (Hartree): -367.201718
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -2075.6535624031
Atomization energy at 298.15 K (kcal/mol): -2089.8139304971
Atomization enthalpy at 298.15 K (kcal/mol): -2102.26182653
Atomization free energy at 298.15 K (kcal/mol): -1926.5994671061