Molecule SMILES: c1c2c(n[nH]1)NCC2
Rotational constants A, B, C (GHz): 4.84236, 2.07157, 1.49056
Dipole moment mu (Debye): 2.1065
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 806.1635
Zero-point vibrational energy (Hartree): 0.123709
Internal energy at 0 K (Hartree): -358.857767
Internal energy at 298.15 K (Hartree): -358.851584
Enthalpy at 298.15 K (Hartree): -358.85064
Free energy at 298.15 K (Hartree): -358.887829
Heat capacity at 298.15 K (cal/mol K): 24.266
Atomization energy at 0 K (kcal/mol): -1487.455491217
Atomization energy at 298.15 K (kcal/mol): -1496.907031775
Atomization enthalpy at 298.15 K (kcal/mol): -1505.204583282
Atomization free energy at 298.15 K (kcal/mol): -1385.5800325761