Molecule SMILES: CC12COC1C(=O)N2
Rotational constants A, B, C (GHz): 3.4852, 2.04853, 1.55855
Dipole moment mu (Debye): 4.6781
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 827.2463
Zero-point vibrational energy (Hartree): 0.118784
Internal energy at 0 K (Hartree): -399.792159
Internal energy at 298.15 K (Hartree): -399.785086
Enthalpy at 298.15 K (Hartree): -399.784142
Free energy at 298.15 K (Hartree): -399.823262
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1470.4851378211
Atomization energy at 298.15 K (kcal/mol): -1479.378195369
Atomization enthalpy at 298.15 K (kcal/mol): -1487.675746876
Atomization free energy at 298.15 K (kcal/mol): -1369.367082543