Molecule SMILES: CC(C)C1COC(=N)C1
Rotational constants A, B, C (GHz): 3.51974, 0.97901, 0.79775
Dipole moment mu (Debye): 3.3645
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1472.5384
Zero-point vibrational energy (Hartree): 0.194626
Internal energy at 0 K (Hartree): -404.384135
Internal energy at 298.15 K (Hartree): -404.37471
Enthalpy at 298.15 K (Hartree): -404.373766
Free energy at 298.15 K (Hartree): -404.418456
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -2073.7553476781
Atomization energy at 298.15 K (kcal/mol): -2087.3936282841
Atomization enthalpy at 298.15 K (kcal/mol): -2099.841524317
Atomization free energy at 298.15 K (kcal/mol): -1925.672636313