Molecule SMILES: OCC1C2C=CC(=O)N12
Rotational constants A, B, C (GHz): 2.5301, 1.76157, 1.32667
Dipole moment mu (Debye): 4.6527
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 972.3406
Zero-point vibrational energy (Hartree): 0.12559
Internal energy at 0 K (Hartree): -437.884025
Internal energy at 298.15 K (Hartree): -437.876593
Enthalpy at 298.15 K (Hartree): -437.875649
Free energy at 298.15 K (Hartree): -437.916006
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1624.2838286671
Atomization energy at 298.15 K (kcal/mol): -1633.8407907371
Atomization enthalpy at 298.15 K (kcal/mol): -1642.73071074
Atomization free energy at 298.15 K (kcal/mol): -1514.589607886