Molecule SMILES: CC12COC(=N)C1(C)O2
Rotational constants A, B, C (GHz): 2.55238, 1.74058, 1.21546
Dipole moment mu (Debye): 3.4009
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1054.4982
Zero-point vibrational energy (Hartree): 0.146592
Internal energy at 0 K (Hartree): -439.099772
Internal energy at 298.15 K (Hartree): -439.091122
Enthalpy at 298.15 K (Hartree): -439.090178
Free energy at 298.15 K (Hartree): -439.132667
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1759.324392976
Atomization energy at 298.15 K (kcal/mol): -1769.894154572
Atomization enthalpy at 298.15 K (kcal/mol): -1779.970066585
Atomization free energy at 298.15 K (kcal/mol): -1636.832753649