Molecule SMILES: CCOC(=NC)C1CC1
Rotational constants A, B, C (GHz): 1.81482, 1.30237, 0.81856
Dipole moment mu (Debye): 0.828
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1498.2459
Zero-point vibrational energy (Hartree): 0.192447
Internal energy at 0 K (Hartree): -404.345763
Internal energy at 298.15 K (Hartree): -404.335179
Enthalpy at 298.15 K (Hartree): -404.334235
Free energy at 298.15 K (Hartree): -404.382827
Heat capacity at 298.15 K (cal/mol K): 37.298
Atomization energy at 0 K (kcal/mol): -2049.67657233
Atomization energy at 298.15 K (kcal/mol): -2062.587570005
Atomization enthalpy at 298.15 K (kcal/mol): -2075.035466038
Atomization free energy at 298.15 K (kcal/mol): -1903.315118152