Molecule SMILES: C1C(CO1)(C#N)N=CN
Rotational constants A, B, C (GHz): 2.5329, 1.21504, 0.9327
Dipole moment mu (Debye): 4.5032
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1250.6478
Zero-point vibrational energy (Hartree): 0.12381
Internal energy at 0 K (Hartree): -434.05435
Internal energy at 298.15 K (Hartree): -434.045281
Enthalpy at 298.15 K (Hartree): -434.044337
Free energy at 298.15 K (Hartree): -434.088823
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1570.289189253
Atomization energy at 298.15 K (kcal/mol): -1578.818291581
Atomization enthalpy at 298.15 K (kcal/mol): -1587.708211584
Atomization free energy at 298.15 K (kcal/mol): -1461.798530734