Molecule SMILES: C1C(CO1)(C#CC#N)N
Rotational constants A, B, C (GHz): 4.11839, 0.76131, 0.71146
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1536.8137
Zero-point vibrational energy (Hartree): 0.112442
Internal energy at 0 K (Hartree): -416.757708
Internal energy at 298.15 K (Hartree): -416.748862
Enthalpy at 298.15 K (Hartree): -416.747918
Free energy at 298.15 K (Hartree): -416.792255
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1533.090455733
Atomization energy at 298.15 K (kcal/mol): -1540.871567333
Atomization enthalpy at 298.15 K (kcal/mol): -1549.168491331
Atomization free energy at 298.15 K (kcal/mol): -1431.639820685