Molecule SMILES: CCC1OCC(O1)=NC
Rotational constants A, B, C (GHz): 2.54959, 1.20532, 0.89255
Dipole moment mu (Debye): 1.6647
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1362.7272
Zero-point vibrational energy (Hartree): 0.169802
Internal energy at 0 K (Hartree): -440.30477
Internal energy at 298.15 K (Hartree): -440.295014
Enthalpy at 298.15 K (Hartree): -440.29407
Free energy at 298.15 K (Hartree): -440.340565
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1887.6198630441
Atomization energy at 298.15 K (kcal/mol): -1899.272705174
Atomization enthalpy at 298.15 K (kcal/mol): -1910.534609197
Atomization free energy at 298.15 K (kcal/mol): -1753.5770380451