Molecule SMILES: OC1C2C=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.41903, 1.80903, 1.4151
Dipole moment mu (Debye): 3.9834
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 951.0517
Zero-point vibrational energy (Hartree): 0.126304
Internal energy at 0 K (Hartree): -437.915996
Internal energy at 298.15 K (Hartree): -437.908606
Enthalpy at 298.15 K (Hartree): -437.907662
Free energy at 298.15 K (Hartree): -437.947657
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1644.3459189061
Atomization energy at 298.15 K (kcal/mol): -1653.9292363541
Atomization enthalpy at 298.15 K (kcal/mol): -1662.819156357
Atomization free energy at 298.15 K (kcal/mol): -1534.450895245