Molecule SMILES: CC1=CC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.14823, 1.85112, 1.00048
Dipole moment mu (Debye): 3.5811
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1109.4484
Zero-point vibrational energy (Hartree): 0.100522
Internal energy at 0 K (Hartree): -473.892915
Internal energy at 298.15 K (Hartree): -473.885136
Enthalpy at 298.15 K (Hartree): -473.884192
Free energy at 298.15 K (Hartree): -473.925609
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1493.5291508281
Atomization energy at 298.15 K (kcal/mol): -1501.090634278
Atomization enthalpy at 298.15 K (kcal/mol): -1508.794562271
Atomization free energy at 298.15 K (kcal/mol): -1397.397282064