Molecule SMILES: CC1(C)COC(=N)OC1
Rotational constants A, B, C (GHz): 3.29207, 1.23524, 1.13427
Dipole moment mu (Debye): 4.8361
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1170.891
Zero-point vibrational energy (Hartree): 0.170909
Internal energy at 0 K (Hartree): -440.308124
Internal energy at 298.15 K (Hartree): -440.299118
Enthalpy at 298.15 K (Hartree): -440.298174
Free energy at 298.15 K (Hartree): -440.341711
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1889.7245282301
Atomization energy at 298.15 K (kcal/mol): -1901.84800211
Atomization enthalpy at 298.15 K (kcal/mol): -1913.1099061331
Atomization free energy at 298.15 K (kcal/mol): -1754.296163359