Molecule SMILES: CC1COC(CO)=N1
Rotational constants A, B, C (GHz): 4.01555, 1.44798, 1.13768
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1054.0745
Zero-point vibrational energy (Hartree): 0.142292
Internal energy at 0 K (Hartree): -401.019284
Internal energy at 298.15 K (Hartree): -401.011021
Enthalpy at 298.15 K (Hartree): -401.010077
Free energy at 298.15 K (Hartree): -401.052585
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1612.6654995321
Atomization energy at 298.15 K (kcal/mol): -1622.5889268581
Atomization enthalpy at 298.15 K (kcal/mol): -1632.0724703751
Atomization free energy at 298.15 K (kcal/mol): -1499.5557472641