Molecule SMILES: OC1C=CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.43055, 1.94543, 1.2579
Dipole moment mu (Debye): 4.65
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 974.9962
Zero-point vibrational energy (Hartree): 0.125364
Internal energy at 0 K (Hartree): -437.903103
Internal energy at 298.15 K (Hartree): -437.895415
Enthalpy at 298.15 K (Hartree): -437.89447
Free energy at 298.15 K (Hartree): -437.935482
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1636.255445369
Atomization energy at 298.15 K (kcal/mol): -1645.6517651351
Atomization enthalpy at 298.15 K (kcal/mol): -1654.541057629
Atomization free energy at 298.15 K (kcal/mol): -1526.8109731701