Molecule SMILES: CN1C2C3NC3CC12C
Rotational constants A, B, C (GHz): 2.48326, 1.71473, 1.36972
Dipole moment mu (Debye): 2.2686
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1053.156
Zero-point vibrational energy (Hartree): 0.183266
Internal energy at 0 K (Hartree): -383.21787
Internal energy at 298.15 K (Hartree): -383.209437
Enthalpy at 298.15 K (Hartree): -383.208493
Free energy at 298.15 K (Hartree): -383.25027
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1957.494245212
Atomization energy at 298.15 K (kcal/mol): -1970.866462002
Atomization enthalpy at 298.15 K (kcal/mol): -1982.72136203
Atomization free energy at 298.15 K (kcal/mol): -1814.839486697