Molecule SMILES: CC(=NC)OC(C)(C)C
Rotational constants A, B, C (GHz): 2.63927, 1.05827, 0.91964
Dipole moment mu (Debye): 0.8079
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1459.0508
Zero-point vibrational energy (Hartree): 0.212485
Internal energy at 0 K (Hartree): -405.571284
Internal energy at 298.15 K (Hartree): -405.559408
Enthalpy at 298.15 K (Hartree): -405.558464
Free energy at 298.15 K (Hartree): -405.608391
Heat capacity at 298.15 K (cal/mol K): 42.645
Atomization energy at 0 K (kcal/mol): -2190.850409605
Atomization energy at 298.15 K (kcal/mol): -2204.7277711401
Atomization enthalpy at 298.15 K (kcal/mol): -2218.361659183
Atomization free energy at 298.15 K (kcal/mol): -2031.144976542