Molecule SMILES: CCOC(=N)C(C)C
Rotational constants A, B, C (GHz): 3.94138, 1.11392, 0.94555
Dipole moment mu (Debye): 1.2476
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1324.5158
Zero-point vibrational energy (Hartree): 0.186987
Internal energy at 0 K (Hartree): -366.287279
Internal energy at 298.15 K (Hartree): -366.277329
Enthalpy at 298.15 K (Hartree): -366.276385
Free energy at 298.15 K (Hartree): -366.322431
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -1916.8253869221
Atomization energy at 298.15 K (kcal/mol): -1929.24504505
Atomization enthalpy at 298.15 K (kcal/mol): -1941.100572587
Atomization free energy at 298.15 K (kcal/mol): -1778.391253941