Molecule SMILES: CC1=CC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.44141, 1.64757, 1.06997
Dipole moment mu (Debye): 4.5139
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1128.6205
Zero-point vibrational energy (Hartree): 0.149313
Internal energy at 0 K (Hartree): -401.992377
Internal energy at 298.15 K (Hartree): -401.984413
Enthalpy at 298.15 K (Hartree): -401.983469
Free energy at 298.15 K (Hartree): -402.024759
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1828.608916684
Atomization energy at 298.15 K (kcal/mol): -1839.6097769631
Atomization enthalpy at 298.15 K (kcal/mol): -1849.685688976
Atomization free energy at 298.15 K (kcal/mol): -1706.0513889121