Molecule SMILES: c1c[nH]nc1NC2CC2
Rotational constants A, B, C (GHz): 5.36138, 0.93776, 0.82495
Dipole moment mu (Debye): 1.4416
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1375.8281
Zero-point vibrational energy (Hartree): 0.150304
Internal energy at 0 K (Hartree): -398.127874
Internal energy at 298.15 K (Hartree): -398.119844
Enthalpy at 298.15 K (Hartree): -398.1189
Free energy at 298.15 K (Hartree): -398.161189
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1752.759393818
Atomization energy at 298.15 K (kcal/mol): -1763.718210994
Atomization enthalpy at 298.15 K (kcal/mol): -1773.794123007
Atomization free energy at 298.15 K (kcal/mol): -1630.427141777