Molecule SMILES: CN=C1OC(C)C1O
Rotational constants A, B, C (GHz): 3.51635, 1.54974, 1.2328
Dipole moment mu (Debye): 0.9326
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1024.7103
Zero-point vibrational energy (Hartree): 0.140286
Internal energy at 0 K (Hartree): -400.993884
Internal energy at 298.15 K (Hartree): -400.984858
Enthalpy at 298.15 K (Hartree): -400.983914
Free energy at 298.15 K (Hartree): -401.027868
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1596.726770932
Atomization energy at 298.15 K (kcal/mol): -1606.171408891
Atomization enthalpy at 298.15 K (kcal/mol): -1615.654952408
Atomization free energy at 298.15 K (kcal/mol): -1484.045607311