Molecule SMILES: CN1C2C3NC3(C)C12C
Rotational constants A, B, C (GHz): 2.13208, 1.66646, 1.51958
Dipole moment mu (Debye): 0.6524
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1060.8679
Zero-point vibrational energy (Hartree): 0.181726
Internal energy at 0 K (Hartree): -383.200351
Internal energy at 298.15 K (Hartree): -383.191266
Enthalpy at 298.15 K (Hartree): -383.190321
Free energy at 298.15 K (Hartree): -383.23333
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1946.500915041
Atomization energy at 298.15 K (kcal/mol): -1959.463995963
Atomization enthalpy at 298.15 K (kcal/mol): -1971.318268482
Atomization free energy at 298.15 K (kcal/mol): -1804.209484237