Molecule SMILES: CC12OC1C(N)=CC2=O
Rotational constants A, B, C (GHz): 2.77273, 1.55993, 1.12362
Dipole moment mu (Debye): 5.5204
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1073.3152
Zero-point vibrational energy (Hartree): 0.123763
Internal energy at 0 K (Hartree): -437.903853
Internal energy at 298.15 K (Hartree): -437.895561
Enthalpy at 298.15 K (Hartree): -437.894617
Free energy at 298.15 K (Hartree): -437.936323
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1636.7260771191
Atomization energy at 298.15 K (kcal/mol): -1645.7433814491
Atomization enthalpy at 298.15 K (kcal/mol): -1654.633301452
Atomization free energy at 298.15 K (kcal/mol): -1527.3387082391