Molecule SMILES: c1c(c(on1)N2CC2)N
Rotational constants A, B, C (GHz): 2.99422, 1.43037, 1.04811
Dipole moment mu (Debye): 2.7861
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1121.5069
Zero-point vibrational energy (Hartree): 0.125518
Internal energy at 0 K (Hartree): -434.01841
Internal energy at 298.15 K (Hartree): -434.010501
Enthalpy at 298.15 K (Hartree): -434.009557
Free energy at 298.15 K (Hartree): -434.051467
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1547.736515793
Atomization energy at 298.15 K (kcal/mol): -1556.993528561
Atomization enthalpy at 298.15 K (kcal/mol): -1565.883448564
Atomization free energy at 298.15 K (kcal/mol): -1438.35730453