Molecule SMILES: O=C1C=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.16586, 1.51862, 1.14902
Dipole moment mu (Debye): 1.3791
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1007.081
Zero-point vibrational energy (Hartree): 0.102293
Internal energy at 0 K (Hartree): -436.703356
Internal energy at 298.15 K (Hartree): -436.696347
Enthalpy at 298.15 K (Hartree): -436.695403
Free energy at 298.15 K (Hartree): -436.735015
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1511.2550250601
Atomization energy at 298.15 K (kcal/mol): -1519.3003179491
Atomization enthalpy at 298.15 K (kcal/mol): -1527.004245942
Atomization free energy at 298.15 K (kcal/mol): -1414.729708153