Molecule SMILES: C(C=O)c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.13875, 1.34652, 1.00373
Dipole moment mu (Debye): 3.0696
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1116.9977
Zero-point vibrational energy (Hartree): 0.113303
Internal energy at 0 K (Hartree): -450.131726
Internal energy at 298.15 K (Hartree): -450.123404
Enthalpy at 298.15 K (Hartree): -450.12246
Free energy at 298.15 K (Hartree): -450.165177
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1470.2391542931
Atomization energy at 298.15 K (kcal/mol): -1478.347825591
Atomization enthalpy at 298.15 K (kcal/mol): -1486.644749589
Atomization free energy at 298.15 K (kcal/mol): -1367.4845555431