Molecule SMILES: c1c2c(no1)NCC2
Rotational constants A, B, C (GHz): 4.8889, 2.06444, 1.49051
Dipole moment mu (Debye): 4.0836
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 792.2293
Zero-point vibrational energy (Hartree): 0.110881
Internal energy at 0 K (Hartree): -378.710798
Internal energy at 298.15 K (Hartree): -378.70493
Enthalpy at 298.15 K (Hartree): -378.703986
Free energy at 298.15 K (Hartree): -378.740677
Heat capacity at 298.15 K (cal/mol K): 22.982
Atomization energy at 0 K (kcal/mol): -1407.5020594911
Atomization energy at 298.15 K (kcal/mol): -1416.26271264
Atomization enthalpy at 298.15 K (kcal/mol): -1423.967268142
Atomization free energy at 298.15 K (kcal/mol): -1312.2493308361