Molecule SMILES: CC1(CCOC=NC1)C
Rotational constants A, B, C (GHz): 2.55693, 1.41848, 1.17271
Dipole moment mu (Debye): 2.1824
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1166.8518
Zero-point vibrational energy (Hartree): 0.19476
Internal energy at 0 K (Hartree): -404.361485
Internal energy at 298.15 K (Hartree): -404.352341
Enthalpy at 298.15 K (Hartree): -404.351396
Free energy at 298.15 K (Hartree): -404.394941
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2059.5422688281
Atomization energy at 298.15 K (kcal/mol): -2073.3568794631
Atomization enthalpy at 298.15 K (kcal/mol): -2085.804147987
Atomization free energy at 298.15 K (kcal/mol): -1910.9167621781