Molecule SMILES: CCC1OC(=NC)C1C
Rotational constants A, B, C (GHz): 2.38538, 1.13183, 0.84904
Dipole moment mu (Debye): 2.2699
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1467.5572
Zero-point vibrational energy (Hartree): 0.192542
Internal energy at 0 K (Hartree): -404.359924
Internal energy at 298.15 K (Hartree): -404.349431
Enthalpy at 298.15 K (Hartree): -404.348487
Free energy at 298.15 K (Hartree): -404.395967
Heat capacity at 298.15 K (cal/mol K): 37.189
Atomization energy at 0 K (kcal/mol): -2058.562727279
Atomization energy at 298.15 K (kcal/mol): -2071.530828273
Atomization enthalpy at 298.15 K (kcal/mol): -2083.978724306
Atomization free energy at 298.15 K (kcal/mol): -1911.560586412