Molecule SMILES: c1cc2n(c1)CC(=O)N2
Rotational constants A, B, C (GHz): 4.98984, 1.3197, 1.05058
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1061.7729
Zero-point vibrational energy (Hartree): 0.115775
Internal energy at 0 K (Hartree): -416.879028
Internal energy at 298.15 K (Hartree): -416.872134
Enthalpy at 298.15 K (Hartree): -416.871189
Free energy at 298.15 K (Hartree): -416.910377
Heat capacity at 298.15 K (cal/mol K): 26.978
Atomization energy at 0 K (kcal/mol): -1609.219847613
Atomization energy at 298.15 K (kcal/mol): -1618.2258567811
Atomization enthalpy at 298.15 K (kcal/mol): -1626.52215327
Atomization free energy at 298.15 K (kcal/mol): -1505.762438783