Molecule SMILES: OC1(CNCC1=O)C#N
Rotational constants A, B, C (GHz): 2.02603, 1.71897, 1.41654
Dipole moment mu (Debye): 2.8839
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 988.021
Zero-point vibrational energy (Hartree): 0.112773
Internal energy at 0 K (Hartree): -453.961755
Internal energy at 298.15 K (Hartree): -453.953548
Enthalpy at 298.15 K (Hartree): -453.952603
Free energy at 298.15 K (Hartree): -453.994637
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1524.455931893
Atomization energy at 298.15 K (kcal/mol): -1532.6373942351
Atomization enthalpy at 298.15 K (kcal/mol): -1540.933690724
Atomization free energy at 298.15 K (kcal/mol): -1421.7044706881