Molecule SMILES: c1c(nc(o1)N2CC2)N
Rotational constants A, B, C (GHz): 4.53671, 1.11323, 0.93712
Dipole moment mu (Debye): 0.3597
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1224.8011
Zero-point vibrational energy (Hartree): 0.125969
Internal energy at 0 K (Hartree): -434.064036
Internal energy at 298.15 K (Hartree): -434.05612
Enthalpy at 298.15 K (Hartree): -434.055176
Free energy at 298.15 K (Hartree): -434.097011
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1576.367241427
Atomization energy at 298.15 K (kcal/mol): -1585.619861632
Atomization enthalpy at 298.15 K (kcal/mol): -1594.509781635
Atomization free energy at 298.15 K (kcal/mol): -1466.936574426