Molecule SMILES: CCN1C2C3NC2(C)C13
Rotational constants A, B, C (GHz): 3.16871, 1.29004, 1.08749
Dipole moment mu (Debye): 1.5544
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1208.1607
Zero-point vibrational energy (Hartree): 0.181852
Internal energy at 0 K (Hartree): -383.15574
Internal energy at 298.15 K (Hartree): -383.147069
Enthalpy at 298.15 K (Hartree): -383.146125
Free energy at 298.15 K (Hartree): -383.189007
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1918.507111042
Atomization energy at 298.15 K (kcal/mol): -1931.72998069
Atomization enthalpy at 298.15 K (kcal/mol): -1943.584880718
Atomization free energy at 298.15 K (kcal/mol): -1776.39640283