Molecule SMILES: CNc1c(cc(o1)N)O
Rotational constants A, B, C (GHz): 2.60071, 1.29884, 0.91467
Dipole moment mu (Debye): 2.2449
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1266.1663
Zero-point vibrational energy (Hartree): 0.135142
Internal energy at 0 K (Hartree): -455.150636
Internal energy at 298.15 K (Hartree): -455.140881
Enthalpy at 298.15 K (Hartree): -455.139937
Free energy at 298.15 K (Hartree): -455.185945
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1642.6378394081
Atomization energy at 298.15 K (kcal/mol): -1651.625023306
Atomization enthalpy at 298.15 K (kcal/mol): -1661.107939314
Atomization free energy at 298.15 K (kcal/mol): -1528.038380774