Molecule SMILES: c1cn(nn1)CC=O
Rotational constants A, B, C (GHz): 6.81104, 1.19992, 1.10901
Dipole moment mu (Debye): 2.6527
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1009.861
Zero-point vibrational energy (Hartree): 0.095748
Internal energy at 0 K (Hartree): -394.778922
Internal energy at 298.15 K (Hartree): -394.771908
Enthalpy at 298.15 K (Hartree): -394.770964
Free energy at 298.15 K (Hartree): -394.811742
Heat capacity at 298.15 K (cal/mol K): 23.904
Atomization energy at 0 K (kcal/mol): -1301.6463112631
Atomization energy at 298.15 K (kcal/mol): -1308.7986588451
Atomization enthalpy at 298.15 K (kcal/mol): -1315.910218342
Atomization free energy at 298.15 K (kcal/mol): -1214.616460544