Molecule SMILES: OC12C3CC(=O)C1NC23
Rotational constants A, B, C (GHz): 2.86577, 1.5289, 1.49526
Dipole moment mu (Debye): 2.7812
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 946.9519
Zero-point vibrational energy (Hartree): 0.125617
Internal energy at 0 K (Hartree): -437.856528
Internal energy at 298.15 K (Hartree): -437.849518
Enthalpy at 298.15 K (Hartree): -437.848574
Free energy at 298.15 K (Hartree): -437.887806
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1607.0292136941
Atomization energy at 298.15 K (kcal/mol): -1616.850984562
Atomization enthalpy at 298.15 K (kcal/mol): -1625.740904565
Atomization free energy at 298.15 K (kcal/mol): -1496.893854086