Molecule SMILES: Cc1ncnn1CC=O
Rotational constants A, B, C (GHz): 3.09977, 1.17158, 0.92331
Dipole moment mu (Debye): 1.5556
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1230.6162
Zero-point vibrational energy (Hartree): 0.124099
Internal energy at 0 K (Hartree): -434.103283
Internal energy at 298.15 K (Hartree): -434.094585
Enthalpy at 298.15 K (Hartree): -434.093641
Free energy at 298.15 K (Hartree): -434.138838
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1600.99508715
Atomization energy at 298.15 K (kcal/mol): -1609.756995317
Atomization enthalpy at 298.15 K (kcal/mol): -1618.64691532
Atomization free energy at 298.15 K (kcal/mol): -1493.183393369