Molecule SMILES: CC(C)C1COC(C)=N1
Rotational constants A, B, C (GHz): 3.30522, 1.04277, 0.83909
Dipole moment mu (Debye): 1.0242
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1448.0167
Zero-point vibrational energy (Hartree): 0.193548
Internal energy at 0 K (Hartree): -404.387781
Internal energy at 298.15 K (Hartree): -404.377884
Enthalpy at 298.15 K (Hartree): -404.376939
Free energy at 298.15 K (Hartree): -404.422761
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -2076.0432454921
Atomization energy at 298.15 K (kcal/mol): -2089.3853418501
Atomization enthalpy at 298.15 K (kcal/mol): -2101.832610374
Atomization free energy at 298.15 K (kcal/mol): -1928.374062558