Molecule SMILES: CC1OC=NC(C)C1O
Rotational constants A, B, C (GHz): 2.59378, 1.51294, 1.14468
Dipole moment mu (Debye): 1.4629
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1138.4919
Zero-point vibrational energy (Hartree): 0.17077
Internal energy at 0 K (Hartree): -440.306528
Internal energy at 298.15 K (Hartree): -440.297335
Enthalpy at 298.15 K (Hartree): -440.296391
Free energy at 298.15 K (Hartree): -440.340239
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1888.7230238661
Atomization energy at 298.15 K (kcal/mol): -1900.729153563
Atomization enthalpy at 298.15 K (kcal/mol): -1911.991057586
Atomization free energy at 298.15 K (kcal/mol): -1753.372470111