Molecule SMILES: c1cc(n2c1NCC2)O
Rotational constants A, B, C (GHz): 3.09331, 1.64836, 1.09979
Dipole moment mu (Debye): 1.7722
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.162
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1057.9727
Zero-point vibrational energy (Hartree): 0.139119
Internal energy at 0 K (Hartree): -418.02984
Internal energy at 298.15 K (Hartree): -418.022196
Enthalpy at 298.15 K (Hartree): -418.021252
Free energy at 298.15 K (Hartree): -418.061846
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1703.513115007
Atomization energy at 298.15 K (kcal/mol): -1713.825597913
Atomization enthalpy at 298.15 K (kcal/mol): -1723.308513921
Atomization free energy at 298.15 K (kcal/mol): -1587.097017818