Molecule SMILES: CC(=O)C1C=CC2NC12
Rotational constants A, B, C (GHz): 3.10346, 1.31014, 1.23284
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1086.081
Zero-point vibrational energy (Hartree): 0.147958
Internal energy at 0 K (Hartree): -401.945345
Internal energy at 298.15 K (Hartree): -401.93726
Enthalpy at 298.15 K (Hartree): -401.936316
Free energy at 298.15 K (Hartree): -401.978361
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1799.095913396
Atomization energy at 298.15 K (kcal/mol): -1810.020845086
Atomization enthalpy at 298.15 K (kcal/mol): -1820.096757099
Atomization free energy at 298.15 K (kcal/mol): -1676.93622633