Molecule SMILES: CN=C1OC(CO)C=C1
Rotational constants A, B, C (GHz): 2.71287, 1.21204, 0.88263
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1310.1956
Zero-point vibrational energy (Hartree): 0.147196
Internal energy at 0 K (Hartree): -439.100639
Internal energy at 298.15 K (Hartree): -439.091588
Enthalpy at 298.15 K (Hartree): -439.090644
Free energy at 298.15 K (Hartree): -439.135745
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1759.868443279
Atomization energy at 298.15 K (kcal/mol): -1770.186573766
Atomization enthalpy at 298.15 K (kcal/mol): -1780.262485779
Atomization free energy at 298.15 K (kcal/mol): -1638.764226351