Molecule SMILES: CC1OC2C(OC=N)C12
Rotational constants A, B, C (GHz): 2.77166, 1.316, 1.13622
Dipole moment mu (Debye): 3.3905
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1143.3437
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -439.03132
Internal energy at 298.15 K (Hartree): -439.022755
Enthalpy at 298.15 K (Hartree): -439.021811
Free energy at 298.15 K (Hartree): -439.065076
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1716.3701469081
Atomization energy at 298.15 K (kcal/mol): -1726.9932467691
Atomization enthalpy at 298.15 K (kcal/mol): -1737.069158782
Atomization free energy at 298.15 K (kcal/mol): -1594.41879283