Molecule SMILES: CCOC(=N)C1CCC1
Rotational constants A, B, C (GHz): 3.70552, 0.84785, 0.72538
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1639.0256
Zero-point vibrational energy (Hartree): 0.194066
Internal energy at 0 K (Hartree): -404.35377
Internal energy at 298.15 K (Hartree): -404.343947
Enthalpy at 298.15 K (Hartree): -404.343002
Free energy at 298.15 K (Hartree): -404.389745
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -2054.701036893
Atomization energy at 298.15 K (kcal/mol): -2068.089568917
Atomization enthalpy at 298.15 K (kcal/mol): -2080.536837441
Atomization free energy at 298.15 K (kcal/mol): -1907.656225414