Molecule SMILES: CN=C(C#N)OCC=O
Rotational constants A, B, C (GHz): 3.40209, 0.79954, 0.65262
Dipole moment mu (Debye): 2.0575
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1609.633
Zero-point vibrational energy (Hartree): 0.108943
Internal energy at 0 K (Hartree): -453.951766
Internal energy at 298.15 K (Hartree): -453.941888
Enthalpy at 298.15 K (Hartree): -453.940944
Free energy at 298.15 K (Hartree): -453.988381
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1518.1877444921
Atomization energy at 298.15 K (kcal/mol): -1525.320639295
Atomization enthalpy at 298.15 K (kcal/mol): -1533.617563293
Atomization free energy at 298.15 K (kcal/mol): -1417.778774384