Molecule SMILES: OC(C=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.38782, 1.39519, 1.05742
Dipole moment mu (Debye): 2.7668
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1118.9973
Zero-point vibrational energy (Hartree): 0.111384
Internal energy at 0 K (Hartree): -453.929642
Internal energy at 298.15 K (Hartree): -453.921035
Enthalpy at 298.15 K (Hartree): -453.920091
Free energy at 298.15 K (Hartree): -453.963444
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1504.3047353761
Atomization energy at 298.15 K (kcal/mol): -1512.2351941181
Atomization enthalpy at 298.15 K (kcal/mol): -1520.532118116
Atomization free energy at 298.15 K (kcal/mol): -1402.130582451