Molecule SMILES: c1c(c(ncn1)CO)O
Rotational constants A, B, C (GHz): 3.15098, 1.45466, 1.02596
Dipole moment mu (Debye): 2.562
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1089.3836
Zero-point vibrational energy (Hartree): 0.115084
Internal energy at 0 K (Hartree): -453.995285
Internal energy at 298.15 K (Hartree): -453.987909
Enthalpy at 298.15 K (Hartree): -453.986965
Free energy at 298.15 K (Hartree): -454.027297
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1545.496308663
Atomization energy at 298.15 K (kcal/mol): -1554.199230984
Atomization enthalpy at 298.15 K (kcal/mol): -1562.496154982
Atomization free energy at 298.15 K (kcal/mol): -1442.198914628