Molecule SMILES: CN1C2CC3(C)NC3C12
Rotational constants A, B, C (GHz): 3.2168, 1.3947, 1.2969
Dipole moment mu (Debye): 2.496
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1097.1804
Zero-point vibrational energy (Hartree): 0.183317
Internal energy at 0 K (Hartree): -383.218299
Internal energy at 298.15 K (Hartree): -383.209816
Enthalpy at 298.15 K (Hartree): -383.208872
Free energy at 298.15 K (Hartree): -383.251021
Heat capacity at 298.15 K (cal/mol K): 33.342
Atomization energy at 0 K (kcal/mol): -1957.763446573
Atomization energy at 298.15 K (kcal/mol): -1971.104287913
Atomization enthalpy at 298.15 K (kcal/mol): -1982.959187941
Atomization free energy at 298.15 K (kcal/mol): -1815.310745956