Molecule SMILES: CNc1cc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.3314, 1.12966, 0.86017
Dipole moment mu (Debye): 2.353
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.1645
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1315.7857
Zero-point vibrational energy (Hartree): 0.135372
Internal energy at 0 K (Hartree): -455.150917
Internal energy at 298.15 K (Hartree): -455.141204
Enthalpy at 298.15 K (Hartree): -455.14026
Free energy at 298.15 K (Hartree): -455.18568
Heat capacity at 298.15 K (cal/mol K): 34.757
Atomization energy at 0 K (kcal/mol): -1642.8141694371
Atomization energy at 298.15 K (kcal/mol): -1651.827708713
Atomization enthalpy at 298.15 K (kcal/mol): -1661.310624721
Atomization free energy at 298.15 K (kcal/mol): -1527.872090889