Molecule SMILES: CN=COCC(O)CO
Rotational constants A, B, C (GHz): 3.22361, 0.65677, 0.60537
Dipole moment mu (Debye): 3.2418
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1892.0506
Zero-point vibrational energy (Hartree): 0.168105
Internal energy at 0 K (Hartree): -477.401547
Internal energy at 298.15 K (Hartree): -477.390844
Enthalpy at 298.15 K (Hartree): -477.3899
Free energy at 298.15 K (Hartree): -477.438791
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -1811.672448774
Atomization energy at 298.15 K (kcal/mol): -1822.730412372
Atomization enthalpy at 298.15 K (kcal/mol): -1833.992316395
Atomization free energy at 298.15 K (kcal/mol): -1678.282860644