Molecule SMILES: CC1OC(C)(C)OC1=N
Rotational constants A, B, C (GHz): 2.56757, 1.39922, 1.16423
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1170.9241
Zero-point vibrational energy (Hartree): 0.169001
Internal energy at 0 K (Hartree): -440.32663
Internal energy at 298.15 K (Hartree): -440.317198
Enthalpy at 298.15 K (Hartree): -440.316254
Free energy at 298.15 K (Hartree): -440.360578
Heat capacity at 298.15 K (cal/mol K): 35.536
Atomization energy at 0 K (kcal/mol): -1901.3372097841
Atomization energy at 298.15 K (kcal/mol): -1913.1933648301
Atomization enthalpy at 298.15 K (kcal/mol): -1924.455268853
Atomization free energy at 298.15 K (kcal/mol): -1766.135375662