Molecule SMILES: c1c(ncc(n1)N)C=O
Rotational constants A, B, C (GHz): 5.43145, 1.04148, 0.87411
Dipole moment mu (Debye): 5.6497
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1229.1834
Zero-point vibrational energy (Hartree): 0.102408
Internal energy at 0 K (Hartree): -432.929929
Internal energy at 298.15 K (Hartree): -432.922328
Enthalpy at 298.15 K (Hartree): -432.921384
Free energy at 298.15 K (Hartree): -432.96213
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -1492.556511878
Atomization energy at 298.15 K (kcal/mol): -1500.22969193
Atomization enthalpy at 298.15 K (kcal/mol): -1507.933619923
Atomization free energy at 298.15 K (kcal/mol): -1396.011114683