Molecule SMILES: c1cc(=O)c(cnc1)N
Rotational constants A, B, C (GHz): 2.76043, 1.68949, 1.04805
Dipole moment mu (Debye): 1.2711
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.141
Electronic spatial extent r2 (Bohr^2): 1065.3612
Zero-point vibrational energy (Hartree): 0.1148
Internal energy at 0 K (Hartree): -416.854851
Internal energy at 298.15 K (Hartree): -416.847388
Enthalpy at 298.15 K (Hartree): -416.846444
Free energy at 298.15 K (Hartree): -416.88675
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1594.04856252
Atomization energy at 298.15 K (kcal/mol): -1602.6975190671
Atomization enthalpy at 298.15 K (kcal/mol): -1610.994443065
Atomization free energy at 298.15 K (kcal/mol): -1490.93628364