Molecule SMILES: c1[nH]c2c(n1)NC(=O)C2
Rotational constants A, B, C (GHz): 5.01677, 1.30755, 1.04394
Dipole moment mu (Debye): 4.3985
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1047.7518
Zero-point vibrational energy (Hartree): 0.104377
Internal energy at 0 K (Hartree): -432.934133
Internal energy at 298.15 K (Hartree): -432.927244
Enthalpy at 298.15 K (Hartree): -432.926299
Free energy at 298.15 K (Hartree): -432.96558
Heat capacity at 298.15 K (cal/mol K): 26.335
Atomization energy at 0 K (kcal/mol): -1495.194559714
Atomization energy at 298.15 K (kcal/mol): -1503.314526174
Atomization enthalpy at 298.15 K (kcal/mol): -1511.017826658
Atomization free energy at 298.15 K (kcal/mol): -1398.176020733