Molecule SMILES: CC(=O)n1c(cnn1)N
Rotational constants A, B, C (GHz): 2.72801, 1.70294, 1.0563
Dipole moment mu (Debye): 2.7038
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1065.5955
Zero-point vibrational energy (Hartree): 0.112821
Internal energy at 0 K (Hartree): -450.15616
Internal energy at 298.15 K (Hartree): -450.147944
Enthalpy at 298.15 K (Hartree): -450.147
Free energy at 298.15 K (Hartree): -450.189106
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1485.571709199
Atomization energy at 298.15 K (kcal/mol): -1493.746896451
Atomization enthalpy at 298.15 K (kcal/mol): -1502.043820449
Atomization free energy at 298.15 K (kcal/mol): -1382.500218404