Molecule SMILES: C1NC11C2C3CN2C13
Rotational constants A, B, C (GHz): 6.25061, 1.72502, 1.64241
Dipole moment mu (Debye): 2.659
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 814.0718
Zero-point vibrational energy (Hartree): 0.132094
Internal energy at 0 K (Hartree): -342.641654
Internal energy at 298.15 K (Hartree): -342.635695
Enthalpy at 298.15 K (Hartree): -342.634751
Free energy at 298.15 K (Hartree): -342.67144
Heat capacity at 298.15 K (cal/mol K): 24.341
Atomization energy at 0 K (kcal/mol): -1500.446810044
Atomization energy at 298.15 K (kcal/mol): -1510.928092871
Atomization enthalpy at 298.15 K (kcal/mol): -1519.818640383
Atomization free energy at 298.15 K (kcal/mol): -1392.020784952