Molecule SMILES: CN1CC11CC2NC12C
Rotational constants A, B, C (GHz): 2.75026, 1.40917, 1.20177
Dipole moment mu (Debye): 2.036
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1153.1972
Zero-point vibrational energy (Hartree): 0.181924
Internal energy at 0 K (Hartree): -383.195929
Internal energy at 298.15 K (Hartree): -383.187033
Enthalpy at 298.15 K (Hartree): -383.186089
Free energy at 298.15 K (Hartree): -383.228995
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1943.726070243
Atomization energy at 298.15 K (kcal/mol): -1956.807750366
Atomization enthalpy at 298.15 K (kcal/mol): -1968.662650394
Atomization free energy at 298.15 K (kcal/mol): -1801.489232722