Molecule SMILES: O=CNCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.61309, 1.24424, 0.98986
Dipole moment mu (Debye): 3.6079
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1212.6323
Zero-point vibrational energy (Hartree): 0.135131
Internal energy at 0 K (Hartree): -417.968046
Internal energy at 298.15 K (Hartree): -417.958883
Enthalpy at 298.15 K (Hartree): -417.957939
Free energy at 298.15 K (Hartree): -418.002385
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1664.7368238611
Atomization energy at 298.15 K (kcal/mol): -1674.096120596
Atomization enthalpy at 298.15 K (kcal/mol): -1683.579036604
Atomization free energy at 298.15 K (kcal/mol): -1549.7847051691