Molecule SMILES: c1nc2c(o1)NCC=C2
Rotational constants A, B, C (GHz): 3.75455, 1.65295, 1.16523
Dipole moment mu (Debye): 2.9186
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 984.7385
Zero-point vibrational energy (Hartree): 0.116162
Internal energy at 0 K (Hartree): -416.840103
Internal energy at 298.15 K (Hartree): -416.833459
Enthalpy at 298.15 K (Hartree): -416.832515
Free energy at 298.15 K (Hartree): -416.87109
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1584.794059788
Atomization energy at 298.15 K (kcal/mol): -1593.9569462061
Atomization enthalpy at 298.15 K (kcal/mol): -1602.253870204
Atomization free energy at 298.15 K (kcal/mol): -1481.1094927