Molecule SMILES: CC(N)C(=O)OC(C)=N
Rotational constants A, B, C (GHz): 3.27428, 0.9159, 0.88929
Dipole moment mu (Debye): 2.3105
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1424.6944
Zero-point vibrational energy (Hartree): 0.156768
Internal energy at 0 K (Hartree): -456.381311
Internal energy at 298.15 K (Hartree): -456.370666
Enthalpy at 298.15 K (Hartree): -456.369722
Free energy at 298.15 K (Hartree): -456.418489
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1787.045858069
Atomization energy at 298.15 K (kcal/mol): -1797.2516644451
Atomization enthalpy at 298.15 K (kcal/mol): -1807.9205724631
Atomization free energy at 298.15 K (kcal/mol): -1660.248251984