Molecule SMILES: CC(C)(CO)OC=N
Rotational constants A, B, C (GHz): 4.07866, 1.14136, 1.11504
Dipole moment mu (Debye): 2.6831
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1151.6295
Zero-point vibrational energy (Hartree): 0.162185
Internal energy at 0 K (Hartree): -402.196698
Internal energy at 298.15 K (Hartree): -402.186743
Enthalpy at 298.15 K (Hartree): -402.185799
Free energy at 298.15 K (Hartree): -402.231337
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1723.6517613441
Atomization energy at 298.15 K (kcal/mol): -1734.29054893
Atomization enthalpy at 298.15 K (kcal/mol): -1744.960084457
Atomization free energy at 298.15 K (kcal/mol): -1598.010654346