Molecule SMILES: c1c[nH]c(c1N)N2CC2
Rotational constants A, B, C (GHz): 2.93341, 1.39208, 1.02111
Dipole moment mu (Debye): 2.6697
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.1682
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1173.7181
Zero-point vibrational energy (Hartree): 0.149216
Internal energy at 0 K (Hartree): -398.118238
Internal energy at 298.15 K (Hartree): -398.10974
Enthalpy at 298.15 K (Hartree): -398.108795
Free energy at 298.15 K (Hartree): -398.151466
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1746.712717094
Atomization energy at 298.15 K (kcal/mol): -1757.377860058
Atomization enthalpy at 298.15 K (kcal/mol): -1767.453144562
Atomization free energy at 298.15 K (kcal/mol): -1624.32587177