Molecule SMILES: CCn1cnc(n1)NC
Rotational constants A, B, C (GHz): 4.85443, 0.91694, 0.81419
Dipole moment mu (Debye): 1.9274
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1463.1173
Zero-point vibrational energy (Hartree): 0.161036
Internal energy at 0 K (Hartree): -415.418602
Internal energy at 298.15 K (Hartree): -415.409315
Enthalpy at 298.15 K (Hartree): -415.408371
Free energy at 298.15 K (Hartree): -415.45343
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1786.247039112
Atomization energy at 298.15 K (kcal/mol): -1797.30500271
Atomization enthalpy at 298.15 K (kcal/mol): -1807.973910728
Atomization free energy at 298.15 K (kcal/mol): -1657.870620383