Molecule SMILES: CC(=NC)OCC=O
Rotational constants A, B, C (GHz): 4.99569, 0.93356, 0.79821
Dipole moment mu (Debye): 3.5862
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1392.9207
Zero-point vibrational energy (Hartree): 0.137779
Internal energy at 0 K (Hartree): -401.009844
Internal energy at 298.15 K (Hartree): -400.999867
Enthalpy at 298.15 K (Hartree): -400.998923
Free energy at 298.15 K (Hartree): -401.047051
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1606.741814572
Atomization energy at 298.15 K (kcal/mol): -1615.589691472
Atomization enthalpy at 298.15 K (kcal/mol): -1625.073234989
Atomization free energy at 298.15 K (kcal/mol): -1496.083112458