Molecule SMILES: CNC1=CC(=O)OC1C
Rotational constants A, B, C (GHz): 2.52182, 1.31355, 0.91268
Dipole moment mu (Debye): 7.2554
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1276.0899
Zero-point vibrational energy (Hartree): 0.14718
Internal energy at 0 K (Hartree): -439.146466
Internal energy at 298.15 K (Hartree): -439.137129
Enthalpy at 298.15 K (Hartree): -439.136185
Free energy at 298.15 K (Hartree): -439.18082
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1788.625298222
Atomization energy at 298.15 K (kcal/mol): -1798.7639611351
Atomization enthalpy at 298.15 K (kcal/mol): -1808.839873148
Atomization free energy at 298.15 K (kcal/mol): -1667.049194526