Molecule SMILES: CC(=NC)OC(=O)C#N
Rotational constants A, B, C (GHz): 4.01442, 0.85205, 0.81895
Dipole moment mu (Debye): 5.1138
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1427.3066
Zero-point vibrational energy (Hartree): 0.108949
Internal energy at 0 K (Hartree): -453.974342
Internal energy at 298.15 K (Hartree): -453.964452
Enthalpy at 298.15 K (Hartree): -453.963508
Free energy at 298.15 K (Hartree): -454.010562
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1532.354387676
Atomization energy at 298.15 K (kcal/mol): -1539.479752371
Atomization enthalpy at 298.15 K (kcal/mol): -1547.776676369
Atomization free energy at 298.15 K (kcal/mol): -1431.697551513