Molecule SMILES: c1c(cncc1O)C=O
Rotational constants A, B, C (GHz): 3.81024, 1.14462, 0.8802
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1209.271
Zero-point vibrational energy (Hartree): 0.102037
Internal energy at 0 K (Hartree): -436.753244
Internal energy at 298.15 K (Hartree): -436.745872
Enthalpy at 298.15 K (Hartree): -436.744928
Free energy at 298.15 K (Hartree): -436.785245
Heat capacity at 298.15 K (cal/mol K): 27.541
Atomization energy at 0 K (kcal/mol): -1542.5601940521
Atomization energy at 298.15 K (kcal/mol): -1550.3777011741
Atomization enthalpy at 298.15 K (kcal/mol): -1558.081629167
Atomization free energy at 298.15 K (kcal/mol): -1446.249485223