Molecule SMILES: Cn1nc(c(n1)N)C=O
Rotational constants A, B, C (GHz): 2.48986, 1.44003, 0.91846
Dipole moment mu (Debye): 4.2699
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1205.9139
Zero-point vibrational energy (Hartree): 0.113312
Internal energy at 0 K (Hartree): -450.141359
Internal energy at 298.15 K (Hartree): -450.132787
Enthalpy at 298.15 K (Hartree): -450.131842
Free energy at 298.15 K (Hartree): -450.175047
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1476.28394849
Atomization energy at 298.15 K (kcal/mol): -1484.235742538
Atomization enthalpy at 298.15 K (kcal/mol): -1492.532039027
Atomization free energy at 298.15 K (kcal/mol): -1373.678069373