Molecule SMILES: C1NC23CNC12C1NC31
Rotational constants A, B, C (GHz): 2.74637, 2.05019, 1.73949
Dipole moment mu (Debye): 3.3645
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 865.6986
Zero-point vibrational energy (Hartree): 0.150524
Internal energy at 0 K (Hartree): -397.985464
Internal energy at 298.15 K (Hartree): -397.978753
Enthalpy at 298.15 K (Hartree): -397.977809
Free energy at 298.15 K (Hartree): -398.01599
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1663.395837128
Atomization energy at 298.15 K (kcal/mol): -1675.182338675
Atomization enthalpy at 298.15 K (kcal/mol): -1685.258250688
Atomization free energy at 298.15 K (kcal/mol): -1539.313462486