Molecule SMILES: c1c(cnc(n1)O)C=O
Rotational constants A, B, C (GHz): 5.38615, 1.05179, 0.87996
Dipole moment mu (Debye): 0.9582
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1196.9822
Zero-point vibrational energy (Hartree): 0.091287
Internal energy at 0 K (Hartree): -452.822369
Internal energy at 298.15 K (Hartree): -452.815361
Enthalpy at 298.15 K (Hartree): -452.814417
Free energy at 298.15 K (Hartree): -452.85418
Heat capacity at 298.15 K (cal/mol K): 25.732
Atomization energy at 0 K (kcal/mol): -1437.332582333
Atomization energy at 298.15 K (kcal/mol): -1444.4893224781
Atomization enthalpy at 298.15 K (kcal/mol): -1451.600254466
Atomization free energy at 298.15 K (kcal/mol): -1347.280020761