Molecule SMILES: COCC(C)OC=N
Rotational constants A, B, C (GHz): 3.14931, 1.24504, 1.02327
Dipole moment mu (Debye): 2.8587
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1201.7022
Zero-point vibrational energy (Hartree): 0.1631
Internal energy at 0 K (Hartree): -402.185397
Internal energy at 298.15 K (Hartree): -402.17566
Enthalpy at 298.15 K (Hartree): -402.174716
Free energy at 298.15 K (Hartree): -402.22077
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1716.5602821351
Atomization energy at 298.15 K (kcal/mol): -1727.3358666831
Atomization enthalpy at 298.15 K (kcal/mol): -1738.00540221
Atomization free energy at 298.15 K (kcal/mol): -1591.3797667431