Molecule SMILES: ON=C1C(O)CC11CN1
Rotational constants A, B, C (GHz): 2.51996, 1.39916, 1.00056
Dipole moment mu (Debye): 1.7856
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1174.7798
Zero-point vibrational energy (Hartree): 0.134844
Internal energy at 0 K (Hartree): -455.052516
Internal energy at 298.15 K (Hartree): -455.043726
Enthalpy at 298.15 K (Hartree): -455.042782
Free energy at 298.15 K (Hartree): -455.086224
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1581.0666563281
Atomization energy at 298.15 K (kcal/mol): -1590.659386411
Atomization enthalpy at 298.15 K (kcal/mol): -1600.142302419
Atomization free energy at 298.15 K (kcal/mol): -1465.462555785