Molecule SMILES: C1CC23NC4C2N1C34
Rotational constants A, B, C (GHz): 4.52289, 2.58629, 2.08538
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 683.1408
Zero-point vibrational energy (Hartree): 0.133648
Internal energy at 0 K (Hartree): -342.645553
Internal energy at 298.15 K (Hartree): -342.640228
Enthalpy at 298.15 K (Hartree): -342.639283
Free energy at 298.15 K (Hartree): -342.674556
Heat capacity at 298.15 K (cal/mol K): 22.857
Atomization energy at 0 K (kcal/mol): -1502.893467635
Atomization energy at 298.15 K (kcal/mol): -1513.772591168
Atomization enthalpy at 298.15 K (kcal/mol): -1522.662511171
Atomization free energy at 298.15 K (kcal/mol): -1393.976102996