Molecule SMILES: CNc1c([nH]nc1O)O
Rotational constants A, B, C (GHz): 1.99619, 1.81575, 1.00311
Dipole moment mu (Debye): 0.9971
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1139.5702
Zero-point vibrational energy (Hartree): 0.12544
Internal energy at 0 K (Hartree): -471.209698
Internal energy at 298.15 K (Hartree): -471.200859
Enthalpy at 298.15 K (Hartree): -471.199915
Free energy at 298.15 K (Hartree): -471.243181
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1531.095604622
Atomization energy at 298.15 K (kcal/mol): -1539.768406511
Atomization enthalpy at 298.15 K (kcal/mol): -1548.658326514
Atomization free energy at 298.15 K (kcal/mol): -1421.727688521