Molecule SMILES: CCOC(=N)C(C)(C)C
Rotational constants A, B, C (GHz): 2.73795, 0.98176, 0.86958
Dipole moment mu (Debye): 1.1712
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1518.2857
Zero-point vibrational energy (Hartree): 0.214706
Internal energy at 0 K (Hartree): -405.576029
Internal energy at 298.15 K (Hartree): -405.564748
Enthalpy at 298.15 K (Hartree): -405.563804
Free energy at 298.15 K (Hartree): -405.612618
Heat capacity at 298.15 K (cal/mol K): 41.38
Atomization energy at 0 K (kcal/mol): -2193.82793981
Atomization energy at 298.15 K (kcal/mol): -2208.0786692
Atomization enthalpy at 298.15 K (kcal/mol): -2221.712557243
Atomization free energy at 298.15 K (kcal/mol): -2033.797457085