Molecule SMILES: CC12COC(C1)C(=O)N2
Rotational constants A, B, C (GHz): 2.79959, 1.66444, 1.37185
Dipole moment mu (Debye): 4.5543
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 989.5808
Zero-point vibrational energy (Hartree): 0.149588
Internal energy at 0 K (Hartree): -439.126218
Internal energy at 298.15 K (Hartree): -439.118784
Enthalpy at 298.15 K (Hartree): -439.11784
Free energy at 298.15 K (Hartree): -439.157645
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1775.9194959901
Atomization energy at 298.15 K (kcal/mol): -1787.2523085301
Atomization enthalpy at 298.15 K (kcal/mol): -1797.328220543
Atomization free energy at 298.15 K (kcal/mol): -1652.506673451