Molecule SMILES: CC1COC(CO)=NC1
Rotational constants A, B, C (GHz): 4.16158, 0.97751, 0.82179
Dipole moment mu (Debye): 4.1235
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1415.9736
Zero-point vibrational energy (Hartree): 0.171566
Internal energy at 0 K (Hartree): -440.307971
Internal energy at 298.15 K (Hartree): -440.298908
Enthalpy at 298.15 K (Hartree): -440.297963
Free energy at 298.15 K (Hartree): -440.341841
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1889.6285193531
Atomization energy at 298.15 K (kcal/mol): -1901.71622522
Atomization enthalpy at 298.15 K (kcal/mol): -1912.977501734
Atomization free energy at 298.15 K (kcal/mol): -1754.377739529