Molecule SMILES: c1c(c(ncn1)N)C=O
Rotational constants A, B, C (GHz): 2.68758, 1.60243, 1.00406
Dipole moment mu (Debye): 4.0696
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1083.9901
Zero-point vibrational energy (Hartree): 0.102761
Internal energy at 0 K (Hartree): -432.940591
Internal energy at 298.15 K (Hartree): -432.932812
Enthalpy at 298.15 K (Hartree): -432.931868
Free energy at 298.15 K (Hartree): -432.973145
Heat capacity at 298.15 K (cal/mol K): 28.126
Atomization energy at 0 K (kcal/mol): -1499.247012836
Atomization energy at 298.15 K (kcal/mol): -1506.808496286
Atomization enthalpy at 298.15 K (kcal/mol): -1514.512424279
Atomization free energy at 298.15 K (kcal/mol): -1402.923126318