Molecule SMILES: c1c([nH]nc1O)C=O
Rotational constants A, B, C (GHz): 7.65737, 1.28548, 1.1007
Dipole moment mu (Debye): 1.2553
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 970.5012
Zero-point vibrational energy (Hartree): 0.085275
Internal energy at 0 K (Hartree): -414.694059
Internal energy at 298.15 K (Hartree): -414.687388
Enthalpy at 298.15 K (Hartree): -414.686444
Free energy at 298.15 K (Hartree): -414.724961
Heat capacity at 298.15 K (cal/mol K): 24.399
Atomization energy at 0 K (kcal/mol): -1260.664953491
Atomization energy at 298.15 K (kcal/mol): -1267.143983916
Atomization enthalpy at 298.15 K (kcal/mol): -1273.662547408
Atomization free energy at 298.15 K (kcal/mol): -1179.1691046431