Molecule SMILES: c1c(cn(n1)CC=O)N
Rotational constants A, B, C (GHz): 4.5856, 0.86618, 0.78466
Dipole moment mu (Debye): 2.6601
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1416.4276
Zero-point vibrational energy (Hartree): 0.124484
Internal energy at 0 K (Hartree): -434.080508
Internal energy at 298.15 K (Hartree): -434.071774
Enthalpy at 298.15 K (Hartree): -434.07083
Free energy at 298.15 K (Hartree): -434.115418
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1586.703569675
Atomization energy at 298.15 K (kcal/mol): -1595.442887518
Atomization enthalpy at 298.15 K (kcal/mol): -1604.332807521
Atomization free energy at 298.15 K (kcal/mol): -1478.487132589