Molecule SMILES: CNc1cc(c(o1)O)O
Rotational constants A, B, C (GHz): 3.33251, 1.13073, 0.86333
Dipole moment mu (Debye): 2.7867
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1293.8965
Zero-point vibrational energy (Hartree): 0.122665
Internal energy at 0 K (Hartree): -475.025641
Internal energy at 298.15 K (Hartree): -475.016096
Enthalpy at 298.15 K (Hartree): -475.015152
Free energy at 298.15 K (Hartree): -475.060408
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1576.4732904481
Atomization energy at 298.15 K (kcal/mol): -1584.703698492
Atomization enthalpy at 298.15 K (kcal/mol): -1593.5936184951
Atomization free energy at 298.15 K (kcal/mol): -1468.271286069