Molecule SMILES: c1c[nH]cc1NC2CC2
Rotational constants A, B, C (GHz): 4.93057, 0.94041, 0.839
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.1674
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1387.5872
Zero-point vibrational energy (Hartree): 0.160935
Internal energy at 0 K (Hartree): -382.075542
Internal energy at 298.15 K (Hartree): -382.067043
Enthalpy at 298.15 K (Hartree): -382.066098
Free energy at 298.15 K (Hartree): -382.109259
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1868.524764174
Atomization energy at 298.15 K (kcal/mol): -1880.0784598821
Atomization enthalpy at 298.15 K (kcal/mol): -1890.746740391
Atomization free energy at 298.15 K (kcal/mol): -1740.0673967841