Molecule SMILES: O=C1CC=CC(N1)C#C
Rotational constants A, B, C (GHz): 2.8084, 1.31761, 0.99035
Dipole moment mu (Debye): 3.3766
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1175.3615
Zero-point vibrational energy (Hartree): 0.124646
Internal energy at 0 K (Hartree): -400.754893
Internal energy at 298.15 K (Hartree): -400.746656
Enthalpy at 298.15 K (Hartree): -400.745712
Free energy at 298.15 K (Hartree): -400.788525
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1679.928189242
Atomization energy at 298.15 K (kcal/mol): -1688.9806340761
Atomization enthalpy at 298.15 K (kcal/mol): -1697.870554079
Atomization free energy at 298.15 K (kcal/mol): -1571.526009492