Molecule SMILES: CC(=O)n1ncc(n1)N
Rotational constants A, B, C (GHz): 4.24848, 1.1536, 0.91321
Dipole moment mu (Debye): 3.8397
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1217.5987
Zero-point vibrational energy (Hartree): 0.113264
Internal energy at 0 K (Hartree): -450.157307
Internal energy at 298.15 K (Hartree): -450.149017
Enthalpy at 298.15 K (Hartree): -450.148073
Free energy at 298.15 K (Hartree): -450.190523
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1486.291462022
Atomization energy at 298.15 K (kcal/mol): -1494.4202136081
Atomization enthalpy at 298.15 K (kcal/mol): -1502.717137606
Atomization free energy at 298.15 K (kcal/mol): -1383.3893986571