Molecule SMILES: c1c(ncnc1O)CO
Rotational constants A, B, C (GHz): 3.07254, 1.27207, 0.90468
Dipole moment mu (Debye): 1.3284
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1205.0828
Zero-point vibrational energy (Hartree): 0.114346
Internal energy at 0 K (Hartree): -454.00796
Internal energy at 298.15 K (Hartree): -454.000122
Enthalpy at 298.15 K (Hartree): -453.999178
Free energy at 298.15 K (Hartree): -454.04082
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1553.449985238
Atomization energy at 298.15 K (kcal/mol): -1561.862998401
Atomization enthalpy at 298.15 K (kcal/mol): -1570.159922399
Atomization free energy at 298.15 K (kcal/mol): -1450.684718835