Molecule SMILES: CN=C1C=CCC(=O)O1
Rotational constants A, B, C (GHz): 2.77021, 1.41465, 0.94724
Dipole moment mu (Debye): 2.7662
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1196.5678
Zero-point vibrational energy (Hartree): 0.123881
Internal energy at 0 K (Hartree): -437.940237
Internal energy at 298.15 K (Hartree): -437.931793
Enthalpy at 298.15 K (Hartree): -437.930849
Free energy at 298.15 K (Hartree): -437.974656
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1659.5573645751
Atomization energy at 298.15 K (kcal/mol): -1668.479287537
Atomization enthalpy at 298.15 K (kcal/mol): -1677.36920754
Atomization free energy at 298.15 K (kcal/mol): -1551.393010736