Molecule SMILES: O=CC1NC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.27833, 1.28607, 0.98691
Dipole moment mu (Debye): 2.2323
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1175.0746
Zero-point vibrational energy (Hartree): 0.086459
Internal energy at 0 K (Hartree): -415.551937
Internal energy at 298.15 K (Hartree): -415.543271
Enthalpy at 298.15 K (Hartree): -415.542327
Free energy at 298.15 K (Hartree): -415.585748
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1404.309921208
Atomization energy at 298.15 K (kcal/mol): -1410.42687894
Atomization enthalpy at 298.15 K (kcal/mol): -1417.537810928
Atomization free energy at 298.15 K (kcal/mol): -1315.768401308