Molecule SMILES: CCc1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 2.97948, 1.20846, 0.92386
Dipole moment mu (Debye): 1.2166
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1276.2555
Zero-point vibrational energy (Hartree): 0.148454
Internal energy at 0 K (Hartree): -435.29013
Internal energy at 298.15 K (Hartree): -435.280452
Enthalpy at 298.15 K (Hartree): -435.279508
Free energy at 298.15 K (Hartree): -435.32562
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1717.900641359
Atomization energy at 298.15 K (kcal/mol): -1727.8246961941
Atomization enthalpy at 298.15 K (kcal/mol): -1737.9006082071
Atomization free energy at 298.15 K (kcal/mol): -1596.677197721