Molecule SMILES: c1c(nc(cn1)O)C=O
Rotational constants A, B, C (GHz): 3.73061, 1.22088, 0.91985
Dipole moment mu (Debye): 2.8299
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1152.9151
Zero-point vibrational energy (Hartree): 0.090529
Internal energy at 0 K (Hartree): -452.811017
Internal energy at 298.15 K (Hartree): -452.80391
Enthalpy at 298.15 K (Hartree): -452.802966
Free energy at 298.15 K (Hartree): -452.842863
Heat capacity at 298.15 K (cal/mol K): 26.248
Atomization energy at 0 K (kcal/mol): -1430.209100165
Atomization energy at 298.15 K (kcal/mol): -1437.303716919
Atomization enthalpy at 298.15 K (kcal/mol): -1444.414648907
Atomization free energy at 298.15 K (kcal/mol): -1340.178501408