Molecule SMILES: N1C=NC2C3C4OC3C124
Rotational constants A, B, C (GHz): 4.20037, 1.71302, 1.46629
Dipole moment mu (Debye): 2.3304
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 862.4296
Zero-point vibrational energy (Hartree): 0.113444
Internal energy at 0 K (Hartree): -416.671383
Internal energy at 298.15 K (Hartree): -416.665018
Enthalpy at 298.15 K (Hartree): -416.664074
Free energy at 298.15 K (Hartree): -416.702078
Heat capacity at 298.15 K (cal/mol K): 25.536
Atomization energy at 0 K (kcal/mol): -1478.920741308
Atomization energy at 298.15 K (kcal/mol): -1488.258702737
Atomization enthalpy at 298.15 K (kcal/mol): -1496.555626735
Atomization free energy at 298.15 K (kcal/mol): -1375.052941592