Molecule SMILES: CN1C2CC3NC3C12C
Rotational constants A, B, C (GHz): 2.18354, 1.78042, 1.51478
Dipole moment mu (Debye): 2.3022
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1036.431
Zero-point vibrational energy (Hartree): 0.183228
Internal energy at 0 K (Hartree): -383.217965
Internal energy at 298.15 K (Hartree): -383.20947
Enthalpy at 298.15 K (Hartree): -383.208526
Free energy at 298.15 K (Hartree): -383.250482
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1957.553858567
Atomization energy at 298.15 K (kcal/mol): -1970.8871697991
Atomization enthalpy at 298.15 K (kcal/mol): -1982.742069827
Atomization free energy at 298.15 K (kcal/mol): -1814.972518605