Molecule SMILES: c1c(c(ncn1)O)CO
Rotational constants A, B, C (GHz): 2.64667, 1.52967, 0.97526
Dipole moment mu (Debye): 3.1144
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1127.1245
Zero-point vibrational energy (Hartree): 0.114581
Internal energy at 0 K (Hartree): -454.003592
Internal energy at 298.15 K (Hartree): -453.995747
Enthalpy at 298.15 K (Hartree): -453.994803
Free energy at 298.15 K (Hartree): -454.036476
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1550.7090259261
Atomization energy at 298.15 K (kcal/mol): -1559.1176465261
Atomization enthalpy at 298.15 K (kcal/mol): -1567.414570524
Atomization free energy at 298.15 K (kcal/mol): -1447.958819739