Molecule SMILES: C1CN=C(OC1=O)CO
Rotational constants A, B, C (GHz): 3.412, 1.16553, 0.8988
Dipole moment mu (Debye): 2.6282
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1235.1777
Zero-point vibrational energy (Hartree): 0.124401
Internal energy at 0 K (Hartree): -475.070615
Internal energy at 298.15 K (Hartree): -475.062377
Enthalpy at 298.15 K (Hartree): -475.061433
Free energy at 298.15 K (Hartree): -475.103913
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1604.694880214
Atomization energy at 298.15 K (kcal/mol): -1613.7454425211
Atomization enthalpy at 298.15 K (kcal/mol): -1622.6353625241
Atomization free energy at 298.15 K (kcal/mol): -1495.571065114