Molecule SMILES: CC12COC(C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.74039, 1.73626, 1.39881
Dipole moment mu (Debye): 3.755
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 981.4929
Zero-point vibrational energy (Hartree): 0.149264
Internal energy at 0 K (Hartree): -439.107316
Internal energy at 298.15 K (Hartree): -439.09992
Enthalpy at 298.15 K (Hartree): -439.098976
Free energy at 298.15 K (Hartree): -439.138785
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1764.0583208721
Atomization energy at 298.15 K (kcal/mol): -1775.414978754
Atomization enthalpy at 298.15 K (kcal/mol): -1785.490890767
Atomization free energy at 298.15 K (kcal/mol): -1640.671853711