Molecule SMILES: c1cc(oc1N)OC=O
Rotational constants A, B, C (GHz): 5.14926, 0.89462, 0.79492
Dipole moment mu (Debye): 4.6312
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1357.6431
Zero-point vibrational energy (Hartree): 0.100284
Internal energy at 0 K (Hartree): -473.861721
Internal energy at 298.15 K (Hartree): -473.853459
Enthalpy at 298.15 K (Hartree): -473.852515
Free energy at 298.15 K (Hartree): -473.89573
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1473.9546350821
Atomization energy at 298.15 K (kcal/mol): -1481.213031685
Atomization enthalpy at 298.15 K (kcal/mol): -1488.916959678
Atomization free energy at 298.15 K (kcal/mol): -1378.647940653