Molecule SMILES: CN=C1CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.49012, 1.17423, 0.94638
Dipole moment mu (Debye): 3.5381
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1216.566
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -475.064536
Internal energy at 298.15 K (Hartree): -475.056178
Enthalpy at 298.15 K (Hartree): -475.055234
Free energy at 298.15 K (Hartree): -475.098529
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1600.880253003
Atomization energy at 298.15 K (kcal/mol): -1609.85551423
Atomization enthalpy at 298.15 K (kcal/mol): -1618.745434233
Atomization free energy at 298.15 K (kcal/mol): -1492.192556658