Molecule SMILES: CCc1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 2.33665, 1.33526, 0.89835
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1297.2494
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -435.31387
Internal energy at 298.15 K (Hartree): -435.304385
Enthalpy at 298.15 K (Hartree): -435.303441
Free energy at 298.15 K (Hartree): -435.348663
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -1732.797705019
Atomization energy at 298.15 K (kcal/mol): -1742.8428690911
Atomization enthalpy at 298.15 K (kcal/mol): -1752.9187811041
Atomization free energy at 298.15 K (kcal/mol): -1611.1368876081