Molecule SMILES: c1c(nn[nH]1)CC=O
Rotational constants A, B, C (GHz): 6.26729, 1.17804, 1.09227
Dipole moment mu (Debye): 3.8345
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1026.989
Zero-point vibrational energy (Hartree): 0.096169
Internal energy at 0 K (Hartree): -394.787297
Internal energy at 298.15 K (Hartree): -394.780228
Enthalpy at 298.15 K (Hartree): -394.779284
Free energy at 298.15 K (Hartree): -394.820571
Heat capacity at 298.15 K (cal/mol K): 24.214
Atomization energy at 0 K (kcal/mol): -1306.9016991381
Atomization energy at 298.15 K (kcal/mol): -1314.0195337251
Atomization enthalpy at 298.15 K (kcal/mol): -1321.131093222
Atomization free energy at 298.15 K (kcal/mol): -1220.156737505