Molecule SMILES: N=C1COCC(O1)C#N
Rotational constants A, B, C (GHz): 2.49604, 1.51724, 1.1883
Dipole moment mu (Debye): 4.2453
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1048.3531
Zero-point vibrational energy (Hartree): 0.113643
Internal energy at 0 K (Hartree): -453.950232
Internal energy at 298.15 K (Hartree): -453.942461
Enthalpy at 298.15 K (Hartree): -453.941517
Free energy at 298.15 K (Hartree): -453.983143
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1517.2251456861
Atomization energy at 298.15 K (kcal/mol): -1525.680201952
Atomization enthalpy at 298.15 K (kcal/mol): -1533.97712595
Atomization free energy at 298.15 K (kcal/mol): -1414.491882242