Molecule SMILES: CC12CC(C)(C1)N1CC21
Rotational constants A, B, C (GHz): 2.62004, 1.72912, 1.32614
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1072.4611
Zero-point vibrational energy (Hartree): 0.195032
Internal energy at 0 K (Hartree): -367.171923
Internal energy at 298.15 K (Hartree): -367.163829
Enthalpy at 298.15 K (Hartree): -367.162884
Free energy at 298.15 K (Hartree): -367.203646
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -2077.2662605331
Atomization energy at 298.15 K (kcal/mol): -2091.7403831271
Atomization enthalpy at 298.15 K (kcal/mol): -2104.187651651
Atomization free energy at 298.15 K (kcal/mol): -1927.8093044581