Molecule SMILES: CC1=CC2OC2C(=O)N1
Rotational constants A, B, C (GHz): 2.49922, 1.71472, 1.10182
Dipole moment mu (Debye): 3.8993
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1074.8021
Zero-point vibrational energy (Hartree): 0.125242
Internal energy at 0 K (Hartree): -437.91961
Internal energy at 298.15 K (Hartree): -437.911958
Enthalpy at 298.15 K (Hartree): -437.911013
Free energy at 298.15 K (Hartree): -437.951713
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1646.6137364321
Atomization energy at 298.15 K (kcal/mol): -1656.0326465221
Atomization enthalpy at 298.15 K (kcal/mol): -1664.9219390161
Atomization free energy at 298.15 K (kcal/mol): -1536.996071749