Molecule SMILES: CC12NC3=NCC1C23O
Rotational constants A, B, C (GHz): 2.43715, 1.78357, 1.54314
Dipole moment mu (Debye): 3.4271
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 953.5266
Zero-point vibrational energy (Hartree): 0.134569
Internal energy at 0 K (Hartree): -417.862868
Internal energy at 298.15 K (Hartree): -417.854838
Enthalpy at 298.15 K (Hartree): -417.853893
Free energy at 298.15 K (Hartree): -417.894795
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1598.736682259
Atomization energy at 298.15 K (kcal/mol): -1608.806946691
Atomization enthalpy at 298.15 K (kcal/mol): -1618.28923519
Atomization free energy at 298.15 K (kcal/mol): -1482.271011859