Molecule SMILES: c1c[nH]nc1NCCO
Rotational constants A, B, C (GHz): 5.45231, 0.77299, 0.69516
Dipole moment mu (Debye): 1.3256
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1579.3274
Zero-point vibrational energy (Hartree): 0.14959
Internal energy at 0 K (Hartree): -435.271906
Internal energy at 298.15 K (Hartree): -435.263022
Enthalpy at 298.15 K (Hartree): -435.262078
Free energy at 298.15 K (Hartree): -435.306491
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1706.464917343
Atomization energy at 298.15 K (kcal/mol): -1716.887214324
Atomization enthalpy at 298.15 K (kcal/mol): -1726.963126337
Atomization free energy at 298.15 K (kcal/mol): -1584.67357806