Molecule SMILES: N=C1NC=NC=NC1=O
Rotational constants A, B, C (GHz): 2.67503, 1.84068, 1.18525
Dipole moment mu (Debye): 3.9465
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 965.1796
Zero-point vibrational energy (Hartree): 0.092067
Internal energy at 0 K (Hartree): -448.961913
Internal energy at 298.15 K (Hartree): -448.954787
Enthalpy at 298.15 K (Hartree): -448.953843
Free energy at 298.15 K (Hartree): -448.994039
Heat capacity at 298.15 K (cal/mol K): 25.992
Atomization energy at 0 K (kcal/mol): -1364.02258839
Atomization energy at 298.15 K (kcal/mol): -1371.104654964
Atomization enthalpy at 298.15 K (kcal/mol): -1378.215586952
Atomization free energy at 298.15 K (kcal/mol): -1273.807501987