Molecule SMILES: Cc1ncnn1C(=O)C
Rotational constants A, B, C (GHz): 2.69959, 1.67753, 1.04788
Dipole moment mu (Debye): 1.0129
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1095.5785
Zero-point vibrational energy (Hartree): 0.124463
Internal energy at 0 K (Hartree): -434.133598
Internal energy at 298.15 K (Hartree): -434.125187
Enthalpy at 298.15 K (Hartree): -434.124243
Free energy at 298.15 K (Hartree): -434.16698
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1620.018022485
Atomization energy at 298.15 K (kcal/mol): -1628.960025735
Atomization enthalpy at 298.15 K (kcal/mol): -1637.849945738
Atomization free energy at 298.15 K (kcal/mol): -1510.842751647