Molecule SMILES: CC12C3NC1=NCC23N
Rotational constants A, B, C (GHz): 2.28383, 1.95662, 1.54188
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 955.6134
Zero-point vibrational energy (Hartree): 0.147347
Internal energy at 0 K (Hartree): -397.986913
Internal energy at 298.15 K (Hartree): -397.978863
Enthalpy at 298.15 K (Hartree): -397.977919
Free energy at 298.15 K (Hartree): -398.018757
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1664.305097669
Atomization energy at 298.15 K (kcal/mol): -1675.251364665
Atomization enthalpy at 298.15 K (kcal/mol): -1685.327276678
Atomization free energy at 298.15 K (kcal/mol): -1541.049779889