Molecule SMILES: c1c[nH]c(=O)nc1N
Rotational constants A, B, C (GHz): 3.87398, 2.02336, 1.32964
Dipole moment mu (Debye): 6.1149
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 846.9234
Zero-point vibrational energy (Hartree): 0.098554
Internal energy at 0 K (Hartree): -394.862747
Internal energy at 298.15 K (Hartree): -394.856099
Enthalpy at 298.15 K (Hartree): -394.855155
Free energy at 298.15 K (Hartree): -394.893393
Heat capacity at 298.15 K (cal/mol K): 25.446
Atomization energy at 0 K (kcal/mol): -1354.247253188
Atomization energy at 298.15 K (kcal/mol): -1361.629269064
Atomization enthalpy at 298.15 K (kcal/mol): -1368.740828561
Atomization free energy at 298.15 K (kcal/mol): -1265.853197903