Molecule SMILES: N=C1CC(O1)C#CC#C
Rotational constants A, B, C (GHz): 6.29873, 0.65138, 0.64222
Dipole moment mu (Debye): 2.3676
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1686.5053
Zero-point vibrational energy (Hartree): 0.099439
Internal energy at 0 K (Hartree): -399.488439
Internal energy at 298.15 K (Hartree): -399.480088
Enthalpy at 298.15 K (Hartree): -399.479143
Free energy at 298.15 K (Hartree): -399.522187
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1513.0685260701
Atomization energy at 298.15 K (kcal/mol): -1520.2723293901
Atomization enthalpy at 298.15 K (kcal/mol): -1527.975629874
Atomization free energy at 298.15 K (kcal/mol): -1418.110099136