Molecule SMILES: c1c(c([nH]c1N)N)C=O
Rotational constants A, B, C (GHz): 2.51541, 1.32195, 0.87081
Dipole moment mu (Debye): 5.3636
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1260.4961
Zero-point vibrational energy (Hartree): 0.125429
Internal energy at 0 K (Hartree): -434.111431
Internal energy at 298.15 K (Hartree): -434.102545
Enthalpy at 298.15 K (Hartree): -434.101601
Free energy at 298.15 K (Hartree): -434.144793
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1606.108030482
Atomization energy at 298.15 K (kcal/mol): -1614.7519669571
Atomization enthalpy at 298.15 K (kcal/mol): -1623.64188696
Atomization free energy at 298.15 K (kcal/mol): -1496.920209464