Molecule SMILES: CNC(=O)c1ccco1
Rotational constants A, B, C (GHz): 4.36265, 1.07169, 0.86505
Dipole moment mu (Debye): 3.3588
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1295.0187
Zero-point vibrational energy (Hartree): 0.125198
Internal energy at 0 K (Hartree): -437.949539
Internal energy at 298.15 K (Hartree): -437.941104
Enthalpy at 298.15 K (Hartree): -437.94016
Free energy at 298.15 K (Hartree): -437.983412
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1665.3944532931
Atomization energy at 298.15 K (kcal/mol): -1674.322023836
Atomization enthalpy at 298.15 K (kcal/mol): -1683.211943839
Atomization free energy at 298.15 K (kcal/mol): -1556.88747954