Molecule SMILES: Cn1cc(c(c1O)N)O
Rotational constants A, B, C (GHz): 2.51533, 1.52439, 0.96003
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.167
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1181.632
Zero-point vibrational energy (Hartree): 0.135571
Internal energy at 0 K (Hartree): -455.158712
Internal energy at 298.15 K (Hartree): -455.14907
Enthalpy at 298.15 K (Hartree): -455.148126
Free energy at 298.15 K (Hartree): -455.193016
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -1647.705602092
Atomization energy at 298.15 K (kcal/mol): -1656.763694507
Atomization enthalpy at 298.15 K (kcal/mol): -1666.246610515
Atomization free energy at 298.15 K (kcal/mol): -1532.475496913