Molecule SMILES: CN=COC(=O)CO
Rotational constants A, B, C (GHz): 8.61853, 0.82745, 0.7621
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1440.2037
Zero-point vibrational energy (Hartree): 0.115558
Internal energy at 0 K (Hartree): -436.952615
Internal energy at 298.15 K (Hartree): -436.943383
Enthalpy at 298.15 K (Hartree): -436.942439
Free energy at 298.15 K (Hartree): -436.987401
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1434.496869162
Atomization energy at 298.15 K (kcal/mol): -1442.03450727
Atomization enthalpy at 298.15 K (kcal/mol): -1450.332058777
Atomization free energy at 298.15 K (kcal/mol): -1335.433905859