Molecule SMILES: Cc1ccc(nc1O)N
Rotational constants A, B, C (GHz): 3.1255, 1.38458, 0.96595
Dipole moment mu (Debye): 1.8345
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1187.1523
Zero-point vibrational energy (Hartree): 0.137791
Internal energy at 0 K (Hartree): -418.096716
Internal energy at 298.15 K (Hartree): -418.088429
Enthalpy at 298.15 K (Hartree): -418.087485
Free energy at 298.15 K (Hartree): -418.12928
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1745.4784068911
Atomization energy at 298.15 K (kcal/mol): -1755.3874015101
Atomization enthalpy at 298.15 K (kcal/mol): -1764.8703175181
Atomization free energy at 298.15 K (kcal/mol): -1629.4124597241