Molecule SMILES: c1c([nH]nc1N)C=O
Rotational constants A, B, C (GHz): 7.55374, 1.28097, 1.09674
Dipole moment mu (Debye): 2.8827
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 996.1112
Zero-point vibrational energy (Hartree): 0.097576
Internal energy at 0 K (Hartree): -394.814767
Internal energy at 298.15 K (Hartree): -394.807756
Enthalpy at 298.15 K (Hartree): -394.806811
Free energy at 298.15 K (Hartree): -394.845923
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1324.139371368
Atomization energy at 298.15 K (kcal/mol): -1331.293601477
Atomization enthalpy at 298.15 K (kcal/mol): -1338.404533465
Atomization free energy at 298.15 K (kcal/mol): -1236.065345673