Molecule SMILES: c1c(nn(n1)CC=O)N
Rotational constants A, B, C (GHz): 4.37831, 0.92405, 0.80762
Dipole moment mu (Debye): 2.9864
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1358.1327
Zero-point vibrational energy (Hartree): 0.113063
Internal energy at 0 K (Hartree): -450.13145
Internal energy at 298.15 K (Hartree): -450.122988
Enthalpy at 298.15 K (Hartree): -450.122044
Free energy at 298.15 K (Hartree): -450.166282
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1470.065961809
Atomization energy at 298.15 K (kcal/mol): -1478.086781847
Atomization enthalpy at 298.15 K (kcal/mol): -1486.383705845
Atomization free energy at 298.15 K (kcal/mol): -1368.177952988