Molecule SMILES: OC(C=O)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.03984, 1.60948, 1.11353
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1093.5904
Zero-point vibrational energy (Hartree): 0.111068
Internal energy at 0 K (Hartree): -453.922864
Internal energy at 298.15 K (Hartree): -453.914146
Enthalpy at 298.15 K (Hartree): -453.913202
Free energy at 298.15 K (Hartree): -453.95664
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1500.0514793741
Atomization energy at 298.15 K (kcal/mol): -1507.912284617
Atomization enthalpy at 298.15 K (kcal/mol): -1516.209208615
Atomization free energy at 298.15 K (kcal/mol): -1397.861011215