Molecule SMILES: O=C1NCC2N=CNC12
Rotational constants A, B, C (GHz): 2.69973, 1.93399, 1.31425
Dipole moment mu (Debye): 1.4011
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 939.5508
Zero-point vibrational energy (Hartree): 0.12903
Internal energy at 0 K (Hartree): -434.123951
Internal energy at 298.15 K (Hartree): -434.117073
Enthalpy at 298.15 K (Hartree): -434.116129
Free energy at 298.15 K (Hartree): -434.155483
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1613.964443162
Atomization energy at 298.15 K (kcal/mol): -1623.868417709
Atomization enthalpy at 298.15 K (kcal/mol): -1632.758337712
Atomization free energy at 298.15 K (kcal/mol): -1503.628280674