Molecule SMILES: C(c1c(n[nH]n1)C=O)O
Rotational constants A, B, C (GHz): 2.00508, 1.71138, 0.95693
Dipole moment mu (Debye): 3.8931
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1140.993
Zero-point vibrational energy (Hartree): 0.102102
Internal energy at 0 K (Hartree): -470.006312
Internal energy at 298.15 K (Hartree): -469.99826
Enthalpy at 298.15 K (Hartree): -469.997315
Free energy at 298.15 K (Hartree): -470.039768
Heat capacity at 298.15 K (cal/mol K): 28.148
Atomization energy at 0 K (kcal/mol): -1403.811679062
Atomization energy at 298.15 K (kcal/mol): -1411.201225046
Atomization enthalpy at 298.15 K (kcal/mol): -1418.90452553
Atomization free energy at 298.15 K (kcal/mol): -1307.79778199