Molecule SMILES: Cn1cc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.8058, 1.77317, 1.22213
Dipole moment mu (Debye): 1.8269
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 951.083
Zero-point vibrational energy (Hartree): 0.119805
Internal energy at 0 K (Hartree): -395.993313
Internal energy at 298.15 K (Hartree): -395.985072
Enthalpy at 298.15 K (Hartree): -395.984128
Free energy at 298.15 K (Hartree): -396.026112
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1435.835973368
Atomization energy at 298.15 K (kcal/mol): -1443.995472895
Atomization enthalpy at 298.15 K (kcal/mol): -1452.293024402
Atomization free energy at 298.15 K (kcal/mol): -1335.421983188