Molecule SMILES: CCN=C1COC(=O)O1
Rotational constants A, B, C (GHz): 4.0739, 0.9334, 0.79692
Dipole moment mu (Debye): 3.1266
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1414.4372
Zero-point vibrational energy (Hartree): 0.124025
Internal energy at 0 K (Hartree): -475.082792
Internal energy at 298.15 K (Hartree): -475.074312
Enthalpy at 298.15 K (Hartree): -475.073368
Free energy at 298.15 K (Hartree): -475.11742
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1612.336057307
Atomization energy at 298.15 K (kcal/mol): -1621.234762436
Atomization enthalpy at 298.15 K (kcal/mol): -1630.1246824391
Atomization free energy at 298.15 K (kcal/mol): -1504.046829177