Molecule SMILES: C1OC2C3C4C5N4C3C125
Rotational constants A, B, C (GHz): 4.193, 1.85037, 1.65146
Dipole moment mu (Debye): 1.3818
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 821.1379
Zero-point vibrational energy (Hartree): 0.126691
Internal energy at 0 K (Hartree): -400.601264
Internal energy at 298.15 K (Hartree): -400.595674
Enthalpy at 298.15 K (Hartree): -400.59473
Free energy at 298.15 K (Hartree): -400.630901
Heat capacity at 298.15 K (cal/mol K): 24.085
Atomization energy at 0 K (kcal/mol): -1583.5246090811
Atomization energy at 298.15 K (kcal/mol): -1594.238070238
Atomization enthalpy at 298.15 K (kcal/mol): -1603.127990241
Atomization free energy at 298.15 K (kcal/mol): -1472.6155308761