Molecule SMILES: ON=C1CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.54695, 1.31104, 0.95155
Dipole moment mu (Debye): 2.2307
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1213.665
Zero-point vibrational energy (Hartree): 0.134735
Internal energy at 0 K (Hartree): -455.054699
Internal energy at 298.15 K (Hartree): -455.045897
Enthalpy at 298.15 K (Hartree): -455.044953
Free energy at 298.15 K (Hartree): -455.088294
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1582.4365084751
Atomization energy at 298.15 K (kcal/mol): -1592.0217084501
Atomization enthalpy at 298.15 K (kcal/mol): -1601.504624458
Atomization free energy at 298.15 K (kcal/mol): -1466.7614994151