Molecule SMILES: Cc1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.35761, 2.00218, 1.27224
Dipole moment mu (Debye): 1.1731
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 914.99
Zero-point vibrational energy (Hartree): 0.119856
Internal energy at 0 K (Hartree): -396.002406
Internal energy at 298.15 K (Hartree): -395.994058
Enthalpy at 298.15 K (Hartree): -395.993113
Free energy at 298.15 K (Hartree): -396.035618
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1441.541912705
Atomization energy at 298.15 K (kcal/mol): -1449.634268769
Atomization enthalpy at 298.15 K (kcal/mol): -1457.931192767
Atomization free energy at 298.15 K (kcal/mol): -1341.387083742