Molecule SMILES: N1C=NC23C1C1C2OC31
Rotational constants A, B, C (GHz): 4.15503, 1.74985, 1.49143
Dipole moment mu (Debye): 4.2788
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 853.8354
Zero-point vibrational energy (Hartree): 0.114801
Internal energy at 0 K (Hartree): -416.681639
Internal energy at 298.15 K (Hartree): -416.675839
Enthalpy at 298.15 K (Hartree): -416.674895
Free energy at 298.15 K (Hartree): -416.711532
Heat capacity at 298.15 K (cal/mol K): 24.508
Atomization energy at 0 K (kcal/mol): -1485.356473612
Atomization energy at 298.15 K (kcal/mol): -1495.048977626
Atomization enthalpy at 298.15 K (kcal/mol): -1503.345901624
Atomization free energy at 298.15 K (kcal/mol): -1380.985411678