Molecule SMILES: c1c(nc[nH]1)N2CC2
Rotational constants A, B, C (GHz): 6.1729, 1.51752, 1.34522
Dipole moment mu (Debye): 2.8809
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 905.4772
Zero-point vibrational energy (Hartree): 0.121605
Internal energy at 0 K (Hartree): -358.84623
Internal energy at 298.15 K (Hartree): -358.839611
Enthalpy at 298.15 K (Hartree): -358.838667
Free energy at 298.15 K (Hartree): -358.877701
Heat capacity at 298.15 K (cal/mol K): 24.964
Atomization energy at 0 K (kcal/mol): -1480.215919884
Atomization energy at 298.15 K (kcal/mol): -1489.393866518
Atomization enthalpy at 298.15 K (kcal/mol): -1497.691418025
Atomization free energy at 298.15 K (kcal/mol): -1379.224621424