Molecule SMILES: c1c([nH]nn1)NCCO
Rotational constants A, B, C (GHz): 5.65881, 0.76332, 0.69466
Dipole moment mu (Debye): 6.9807
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1558.5524
Zero-point vibrational energy (Hartree): 0.137536
Internal energy at 0 K (Hartree): -451.305799
Internal energy at 298.15 K (Hartree): -451.297119
Enthalpy at 298.15 K (Hartree): -451.296175
Free energy at 298.15 K (Hartree): -451.340145
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1579.128908536
Atomization energy at 298.15 K (kcal/mol): -1588.7900371001
Atomization enthalpy at 298.15 K (kcal/mol): -1598.272953108
Atomization free energy at 298.15 K (kcal/mol): -1463.5649685691