Molecule SMILES: C(=O)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.67907, 1.90715, 1.25734
Dipole moment mu (Debye): 2.8172
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 869.2942
Zero-point vibrational energy (Hartree): 0.085555
Internal energy at 0 K (Hartree): -410.850968
Internal energy at 298.15 K (Hartree): -410.844136
Enthalpy at 298.15 K (Hartree): -410.843192
Free energy at 298.15 K (Hartree): -410.882046
Heat capacity at 298.15 K (cal/mol K): 24.734
Atomization energy at 0 K (kcal/mol): -1198.251653333
Atomization energy at 298.15 K (kcal/mol): -1204.6290273
Atomization enthalpy at 298.15 K (kcal/mol): -1211.147590792
Atomization free energy at 298.15 K (kcal/mol): -1116.506055903