Molecule SMILES: CC1(CN1)C(O)C=O
Rotational constants A, B, C (GHz): 3.25363, 1.60155, 1.40555
Dipole moment mu (Debye): 3.6235
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 950.8542
Zero-point vibrational energy (Hartree): 0.140356
Internal energy at 0 K (Hartree): -400.97818
Internal energy at 298.15 K (Hartree): -400.969712
Enthalpy at 298.15 K (Hartree): -400.968768
Free energy at 298.15 K (Hartree): -401.01128
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1586.872369596
Atomization energy at 298.15 K (kcal/mol): -1596.6671575771
Atomization enthalpy at 298.15 K (kcal/mol): -1606.150701094
Atomization free energy at 298.15 K (kcal/mol): -1473.636488019