Molecule SMILES: NC1=CC=C2C(O)CN12
Rotational constants A, B, C (GHz): 3.52728, 1.29498, 0.99894
Dipole moment mu (Debye): 2.3752
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1160.2121
Zero-point vibrational energy (Hartree): 0.137679
Internal energy at 0 K (Hartree): -417.996278
Internal energy at 298.15 K (Hartree): -417.988048
Enthalpy at 298.15 K (Hartree): -417.987104
Free energy at 298.15 K (Hartree): -418.029295
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1682.4526579491
Atomization energy at 298.15 K (kcal/mol): -1692.397420581
Atomization enthalpy at 298.15 K (kcal/mol): -1701.880336589
Atomization free energy at 298.15 K (kcal/mol): -1566.670972359