Molecule SMILES: CC12COC(=N)CC1O2
Rotational constants A, B, C (GHz): 3.21878, 1.35163, 1.1296
Dipole moment mu (Debye): 2.3939
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1112.1279
Zero-point vibrational energy (Hartree): 0.148051
Internal energy at 0 K (Hartree): -439.087659
Internal energy at 298.15 K (Hartree): -439.079637
Enthalpy at 298.15 K (Hartree): -439.078693
Free energy at 298.15 K (Hartree): -439.120157
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1751.723376459
Atomization energy at 298.15 K (kcal/mol): -1762.687213707
Atomization enthalpy at 298.15 K (kcal/mol): -1772.76312572
Atomization free energy at 298.15 K (kcal/mol): -1628.982616059