Molecule SMILES: Cc1c(=O)onc(n1)N
Rotational constants A, B, C (GHz): 3.06525, 1.49659, 1.01302
Dipole moment mu (Debye): 4.4188
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1096.2058
Zero-point vibrational energy (Hartree): 0.100301
Internal energy at 0 K (Hartree): -470.016831
Internal energy at 298.15 K (Hartree): -470.008731
Enthalpy at 298.15 K (Hartree): -470.007787
Free energy at 298.15 K (Hartree): -470.049545
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1410.412446233
Atomization energy at 298.15 K (kcal/mol): -1417.771871785
Atomization enthalpy at 298.15 K (kcal/mol): -1425.475799778
Atomization free energy at 298.15 K (kcal/mol): -1313.932937483