Molecule SMILES: CC12CC1(CO2)N1CC1
Rotational constants A, B, C (GHz): 2.98171, 1.34887, 1.12761
Dipole moment mu (Debye): 2.2282
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1157.4336
Zero-point vibrational energy (Hartree): 0.169736
Internal energy at 0 K (Hartree): -403.070916
Internal energy at 298.15 K (Hartree): -403.062254
Enthalpy at 298.15 K (Hartree): -403.06131
Free energy at 298.15 K (Hartree): -403.104609
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1877.5502261211
Atomization energy at 298.15 K (kcal/mol): -1889.8901906061
Atomization enthalpy at 298.15 K (kcal/mol): -1901.152094629
Atomization free energy at 298.15 K (kcal/mol): -1742.444400876